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- » Research
- Ab-initio theory of superconductivity
- Optical properties of solids
- Analysis and control of electron dynamics
- Quantum transport
- Correlated electron-nuclear motion
- Development of functional theories for static and time-dependent quantum systems
- ELK code development
- Ab-initio theory of strongly-correlated systems
- Oxidic surfaces and interfaces
- Magnetic nanostructures
- Magnons in complex materials
- » People
- » Publications
2011 | top |
| Boostrap approximation of the exchange-korrelation kernel of time-dependent density-functional theory | |
| Sharma, S., Dewhurst, J. K., Sanna, A., Gross, E. K. U. , Physical Review Letters 107,pp 186401/1-5 (2011). | |
| Exact conditions in finite-temperature density-functional theory | |
| Pittalis, S., Proetto, C. R., Floris, A., Sanna, A., Bersier, C., Burke, K., Gross, E. K. U., Physical Review Letters 107, (16), pp 163001/1-5 (2011). | |
| Vibrational properties of MnO and NiO from DFT + U-based density functional perturbation theory | |
| A. Floris, S. de Gironcoli, E.K.U. Gross, M. Cococcioni, Phys. Rev. B (Rapid Comm) 84, 161102 (2011). | |
| Comparative study of many-body perturbation theory and time-dependent density functional theory in the out-of-equilibrium Anderson model | |
| A.-M. Uimonen, E. Khosravi, A. Stan, G. Stefanucci, S. Kurth, R. van Leeuwen, E.K.U. Gross, Phys. Rev. B 84, 115103 (2011). | |
| Time-dependent density-functional and reduced density-matrix methods for few electrons: Exact versus adiabatic approximations | |
| N. Helbig, J.I. Fuks, I.V. Tokatly, H. Appel, E.K.U. Gross, A. Rubio, Chem. Phys. (2011) In press. doi:10.1016/j.chemphys.2011.06.010 | |
| Optimization schemes for selective molecular cleavage with tailored ultrashort laser pulses | |
| K. Krieger, A. Castro, E.K.U. Gross, Chem. Phys. (2011) In press. doi:10.1016/j.chemphys.2011.04.014 | |
| Electronic structure via potential functional approximations | |
| A. Cangi, D. Lee, P. Elliott, K. Burke, E.K.U. Gross, Phys. Rev. Lett. 106, 236404 (2011). | |
| Theoretical investigation of optical conductivity in Ba(Fe1-xCox)2As2 | |
| A. Sanna, F. Bernardini, G. Profeta, S. Sharma, J.K. Dewhurst, A. Lucarelli, L. Degiorgi, E.K.U. Gross and S. Massidda, Phys. Rev. B 83, 054502 (2011). | |
2010 | top |
| Time-dependent natural orbitals and occupation numbers | |
| H. Appel and E.K.U. Gross, Europhys. Lett. 92, 23001 (2010). | |
| Exact factorization of the time-dependent electron-nuclear wave function | |
| A. Abedi, N.T. Maitra, E.K.U. Gross, Phys. Rev. Lett. 105, 123002 (2010). | |
| Dynamical Coulomb Blockade and the Derivative Discontinuity of Time-Dependent Density Functional Theory | |
| S. Kurth, G. Stefanucci, E. Khosravi, C. Verdozzi, E.K.U. Gross, Phys. Rev. Lett. 104, 236801 (2010). | |
| Electron-phonon interaction and superconductivity in metallic molecular hydrogen. II. Superconductivity under pressure | |
| P. Cudazzo, G. Profeta, A. Sanna, A. Floris, A. Continenza, S. Massidda, E.K.U. Gross, Phys. Rev. B 81, 134506 (2010). | |
| Electron-phonon interaction and superconductivity in metallic molecular hydrogen. I. Electronic and dynamical properties under pressure | |
| P. Cudazzo, G. Profeta, A. Sanna, A. Floris, A. Continenza, S. Massidda, E.K.U. Gross, Phys. Rev. B 81, 134505 (2010). | |
| Static and Dynamical Susceptibility of LaO1-xFxFeAs | |
| M. Monni, F. Bernardini, G. Profeta, A. Sanna, S. Sharma, J.K. Dewhurst, C. Bersier, A. Continenza, E.K.U. Gross, S. Massidda, Phys. Rev. B 81, 104503 (2010). | |
| Discontinuities of the chemical potential in Reduced Density Matrix Functional Theory | |
| N.N. Lathiotakis, S. Sharma, N. Helbig, J.K. Dewhurst, M.A.L. Marques, F. Eich, T. Baldsiefen, A. Zacarias, E.K.U. Gross, Zeitschrift für Physikalische Chemie 224, 467 (2010). | |
| Real-time switching between multiple steady states in quantum transport | |
| A.-M. Uimonen, E. Khosravi, G. Stefanucci, S. Kurth, R. van Leeuwen, E.K.U. Gross, J. Phys.: Conf. Ser. 220, 012018 (2010). | |
| Non-collinear spin-spiral phase for the uniform electron gas within Reduced-Density-Matrix-Functional Theory | |
| F.G. Eich, S. Kurth, C.R. Proetto, S. Sharma, E.K.U. Gross, Phys. Rev. B 81, 024430 (2010). | |
| Transport Properties of Chrysazine-Type Molecules | |
| A.G. Zacarias and E.K.U. Gross, Theor. Chem. Accounts 125, 535 (2010). | |
2009 | top |
| Gaussian approximations for the exchange-energy functional of current-carrying states: Applications to two-dimensional systems | |
| S. Pittalis, E. Räsänen, E.K.U. Gross, Phys. Rev. A 80, 032515 (2009). | |
| Acceleration of quantum optimal control theory algorithms with mixing strategies | |
| A. Castro and E.K.U. Gross, Phys. Rev. E 79, 056704 (2009). | |
| Magnetism in CeFeAsO1-xFx and LaFeAsO1-xFx from first principles | |
| S. Sharma, S. Shallcross, J. K. Dewhurst, A. Sanna, C. Bersier, S. Massidda, E.K.U. Gross, Phys. Rev. B 80, 184502 (2009). | |
| Femtosecond laser pulse shaping for enhanced ionization | |
| A. Castro, E. Räsänen, A. Rubio, E.K.U. Gross, Europhys. Lett. 87, 53001 (2009). | |
| Adiabatic Connection and the Kohn-Sham variety of Potential-Functional Theory | |
| E.K.U. Gross and C.R. Proetto, J. Chem. Theory Comput. 5, 844 (2009). | |
| Discontinuity of the chemical potential in RDMFT for open-shell systems | |
| N. Helbig, N.N. Lathiotakis, E.K.U. Gross, Phys. Rev. A 79, 022504 (2009). | |
| A functional of the one-body-reduced density matrix derived from the homogeneous electron gas: Performance for finite systems | |
| N.N. Lathiotakis, N. Helbig, A. Zacarias, E.K.U. Gross, J. Chem. Phys. 130, 064109 (2009). | |
| Bound States in Time-Dependent Quantum Transport: Oscillations and Memory Effects in Current and Density | |
| E. Khosravi, G. Stefanucci, S. Kurth, E.K.U. Gross, Phys. Chem. Chem. Phys., 11, 4535 (2009). | |
| Electronic, vibrational and superconducting properties of CaBeSi: First-principles calculations | |
| C. Bersier, A. Floris, A. Sanna, G. Profeta, A. Continenza, E.K.U. Gross, S. Massidda, Phys. Rev. B 79, 104503 (2009). | |
| Electronic Exchange in Quantum Rings: Beyond the local-density approximation | |
| E. Räsänen, S. Pittalis, C.R. Proetto, E.K.U. Gross, Phys. Rev. B (Rapid Comm) 79, 121305 (2009). | |
| Multiband superconductivity in Pb, H under pressure and CaBeSi from ab-initio calculations | |
| C. Bersier, A. Floris, P. Cudazzo, G. Profeta, A. Sanna, F. Bernardini, M. Monni, S. Pittalis, S. Sharma, H. Glawe, A. Continenza, S. Massidda, E.K.U. Gross, J. Phys.: Condens. Matter 21, 164209 (2009). | |
| Role of the Coulomb interaction in the superconducting properties of CaC6 and H under pressure within the density-functional theory for superconductors | |
| S. Massidda, F. Bernardini, C. Bersier, A. Continenza, P. Cudazzo, A. Floris, H. Glawe, M. Monni, S. Pittalis, G. Profeta, A. Sanna, S. Sharma, E.K.U. Gross, Supercond. Sci. Technol. 22, 034006 (2009). | |
| Correlation energy of finite two-dimensional systems: toward non-empirical and universal modeling | |
| S. Pittalis, E. Räsänen, C. Proetto, E.K.U. Gross, Phys. Rev. B 79, 085316 (2009). | |
| Density-Matrix-Power Functional: Performance for Finite Systems and the Homogeneous Electron Gas | |
| N.N. Lathiotakis, S. Sharma, J.K. Dewhurst, F. Eich, M.A.L. Marques, E.K.U. Gross, Phys. Rev. A (Rapid Comm) 79, 040501 (2009). | |
2008 | top |
| Ab-initio Description of High-Temperature Superconductivity in Dense Molecular Hydrogen | |
| P. Cudazzo, G. Profeta, A. Sanna, A. Floris, A. Continenza, S. Massidda, E.K.U. Gross, Phys. Rev. Lett. 100, 257001 (2008). | |
| Adiabatic approximation in nonperturbative time-dependent density-functional theory | |
| M. Thiele, E.K.U. Gross, S. Kümmel, Phys. Rev. Lett. 100, 153004 (2008). | |
| Electron localization function for two-dimensional systems | |
| E. Räsänen, A. Castro, E.K.U. Gross, Phys. Rev. B 77, 115108 (2008). | |
| Coherent quantum switch driven by optimized laser pulses | |
| E. Räsänen, A. Castro, J. Werschnik, A. Rubio, E.K.U. Gross, Physica E 40, 1593 (2008), | |
| Time-dependent approach to electron pumping in open quantum systems | |
| G. Stefanucci, S. Kurth, A. Rubio, E.K.U. Gross, Phys. Rev. B 77, 075339 (2008). | |
| Optimal Laser-Control of Double Quantum Dots | |
| E. Räsänen, A. Castro, J. Werschnik, A. Rubio, E.K.U. Gross, Phys. Rev. B 77, 085324 (2008). | |
| Multicomponent Density-Functional Theory for Electrons and Nuclei | |
| T. Kreibich, R. van Leeuwen, E.K.U.Gross, Phys. Rev. A 78, 022501 (2008). | |
| Exchange-correlation orbital functionals in current-density functional theory: Application to a quantum dot in magnetic fields | |
| N. Helbig, S. Kurth, S. Pittalis, E. Räsänen, E.K.U. Gross, Phys. Rev. B 77, 245106 (2008). | |
| Reduced Density Matrix Functional for Many-Electron Systems | |
| S. Sharma, J.K. Dewhurst, N.N. Lathiotakis, E.K.U. Gross, Phys. Rev. B 78 (Rapid Comm.), 201103 (2008). | |
| The role of bound states in time-dependent quantum transport | |
| E.Khosravi, S. Kurth, G. Stefanucci, E.K.U. Gross, Appl. Phys. A 93, 355 (2008). | |
2007 | top |
| First-Principles Approach to Noncollinear Magnetism: Towards Spin Dynamics | |
| S. Sharma, J.K. Dewhurst, C. Ambrosch-Draxl, S. Kurth, N. Helbig, S. Pittalis, S. Shallcross, L. Nordström, E.K.U. Gross, Phys. Rev. Lett. 98, 196405 (2007). | |
| Optimal Control of Quantum Rings by Terahertz Laser Pulses | |
| E. Räsänen, A. Castro, J. Werschnik, A. Rubio, E.K.U. Gross, Phys. Rev. Lett. 98, 157404 (2007). | |
| Multicomponent density-functional theory for time-dependent systems | |
| O. Butriy, H. Ebadi, P.L. de Boeij, R. van Leeuwen, E.K.U. Gross, Phys. Rev. A 76, 052514 (2007). | |
| Exchange-energy functionals for finite two-dimensional systems | |
| S. Pittalis, E. Räsänen, N. Helbig, E.K.U. Gross, Phys. Rev. B 76, 235314 (2007). | |
| Orbital currents in the Colle-Salvetti correlation energy functional and the degeneracy problem | |
| S. Pittalis, S. Kurth, S. Sharma, E.K.U. Gross, J. Chem. Phys. 127, 124103 (2007). | |
| Comparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theory | |
| S. Sharma, S. Pittalis, S. Kurth, S. Shallcross, J.K. Dewhurst, E.K.U. Gross, Phys. Rev. B 76 (Rapid Comm.), 100401 (2007). | |
| Quantum Optimal Control Theory, | |
| J. Werschnik and E.K.U. Gross, J. Phys. B: At. Mol. Opt. Phys. 40, R175-R211 (2007). | |
| Performance of one-body reduced density- matrix functionals for the homogeneous electron gas | |
| N.N. Lathiotakis, N. Helbig, E.K.U. Gross, Phys. Rev. B 75, 195120 (2007). | |
| Discontinuity of the chemical potential in reduced-density-matrix-functional theory | |
| N. Helbig, N.N. Lathiotakis, M. Albrecht, E.K.U. Gross, Europhys. Lett. 77, 67003 (2007). | |
| Superconducting properties of MgB2 from first principles | |
| A. Floris, A. Sanna, M. Lüders, G. Profeta, N.N. Lathiotakis, M.A.L. Marques, C. Franchini, E.K.U. Gross, A. Continenza, S. Massidda, Physica C 456, 45 (2007). | |
| Time dependent transport phenomena | |
| G. Stefanucci, S. Kurth, E.K.U. Gross, A. Rubio, Molecular and nano electronics: analysis, design and simulation, J. Seminario, ed(s), Elsevier Series on Theoretical and Computational Chemistry 17, p. 247-284 (2007). | |
| Time-dependent electron localization function: A tool to visualize and analyze ultrafast processes | |
| A. Castro, T. Burnus, M.A.L. Marques, E.K.U. Gross, in: Analysis and Control of Ultrafast Photoinduced Reactions, O. Kühn and L. Wöste, ed(s), Springer Series in Chemical Physics 87, 2007) p. 553-574. | |
| Two-band superconductivity in Pb from ab initio calculations | |
| A. Floris, A. Sanna, S. Massidda, E.K.U. Gross, Phys. Rev. B 75, 054508 (2007). | |
| XMCD Analysis Beyond Standard Procedures | |
| H. Wende, A. Scherz, C. Sorg, K. Baberschke, E.K.U. Gross, H. Appel, K. Burke, J. Minár, H. Ebert, A.L. Ankudinov, J.J. Rehr, Proceedings of the 13th International Conference on X-Ray Absorption Fine Structure-XAFS13 882, 78-82 (AIP Conference Proceedings, 2007). | |
| Anisotropic gap of superconducting CaC6: A first-principles density functional calculation | |
| A. Sanna, G. Profeta, A. Floris, A. Marini, E.K.U. Gross, S. Massidda, Phys. Rev. B (Rapid Comm.) 75, 020511 (2007). | |
2006 | top |
| Optimal Control of charge transfer | |
| J. Werschnik and E.K.U. Gross, in: Physical Chemistry of Interfaces and Nanomaterials V, M. Spitler and F. Willig, ed(s), Proc. SPIE 6325, 63250Q(1-13) (ISBN: 9780819464040, doi: 10.1117/12.680065). | |
| On the degeneracy of atomic states within exact-exchange (spin-) density functional theory | |
| S. Pittalis, S. Kurth, E.K.U. Gross, J. Chem. Phys. 125, 084105 (2006). | |
| Time-dependent transport through single molecules: Nonequilibrium Green's functions | |
| G. Stefanucci, C.-O. Almbladh, S. Kurth, E.K.U. Gross, A. Rubio, R. van Leeuwen, N.E. Dahlen, U. von Barth, Springer Lecture Notes in Physics 706, 479-492 (2006). | |
| Back to the ground-state: Electron gas | |
| M. Lein and E.K.U. Gross, Springer Lecture Notes in Physics 706, 423-434 (2006). | |
| Multicomponent Density-Functional Theory | |
| R. van Leeuwen and E.K.U. Gross, Springer Lecture Notes in Physics 706, 93-106 (2006). | |
| Basics of time-dependent density functional theory | |
| E.K.U. Gross and K. Burke, Springer Lecture Notes in Physics 706, 1-17 (2006). | |
| Double-Pole Approximation in Time-Dependent Density Functional Theory | |
| H. Appel, E.K.U. Gross, K. Burke, Int. J. Quant. Chem. 106, 2840-2847 (2006). | |
| Optimized Effective Potential Method in Current-Spin-Density-Functional Theory | |
| S. Pittalis, S. Kurth, N. Helbig, E.K.U. Gross, Phys. Rev. A 74, 062511 (2006). | |
| Density functional theory for superconductors | |
| M. Lüders, M.A.L. Marques, A. Floris, G. Profeta, N.N. Lathiotakis, C. Franchini, A. Sanna, A. Continenza, S. Massidda, E.K.U. Gross, Psi-k newsletter 76 p. 54-73 (2006): Scientific highlight of the month. | |
| Ab initio prediction of pressure-induced superconductivity in potassium | |
| A. Sanna, C. Franchini, A. Floris, G. Profeta, N.N. Lathiotakis, M. Lüders, M.A.L. Marques, E.K.U. Gross, A. Continenza, S. Massidda, Phys. Rev. B 73, 144512 (2006). | |
| Resonant inelastic soft X-ray scattering of Be chalcogenides | |
| D. Eich, O. Fuchs, U. Groh, L. Weinhardt, R. Fink, E. Umbach, C. Heske, A. Fleszar, W. Hanke, E.K.U. Gross, C. Bostedt, T. v. Buuren, N. Franco, L.J. Terminello, M. Keim, G. Reuscher, H. Lugauer, A. Waag, Phys. Rev. B 73, 115212 (2006). | |
| Superconducting properties of Lithium, Potassium and Aluminium under Extreme Pressure: A First-Principles Study | |
| G. Profeta, C. Franchini, N.N. Lathiotakis, A. Floris, A. Sanna, M.A.L. Marques, M. Lüders, S. Massidda, E.K.U. Gross, A. Continenza, Phys. Rev. Lett. 96, 047003 (2006). | |
| Octopus: a tool for the application of time-dependent density functional theory | |
| A. Castro, M.A.L. Marques, H. Appel, M. Oliveira, C.A. Rozzi, X. Andrade, F. Lorenzen, E.K.U. Gross, A. Rubio, Physica Status Solidi 243, 2465 (2006). | |
| Exact Coulomb cutoff technique for supercell calculations | |
| C.A. Rozzi, D. Varsano, A. Marini, E.K.U. Gross, A. Rubio, Phys. Rev. B 73, 205119 (2006). | |
2005 | top |
| Ab-initio Computation of Superconducting Properties of Elemental Superconductors and MgB2 | |
| A. Continenza, G. Profeta, A. Floris, C. Franchini, S. Massidda, N.N. Lathiotakis, M.A.L. Marques, M. Lüders, E.K.U. Gross, J Supercond Incorp Novel Magn 18, 649 (2005). | |
| Measuring the kernel of time-dependent density functional theory with X-ray absorption spectroscopy of 3d transition metals | |
| A. Scherz, E.K.U. Gross, H. Appel, C. Sorg, K. Baberschke, H. Wende, K. Burke, Phys. Rev. Lett. 95, 253006 (2005). | |
| Density functional theory | |
| S. Kurth, M.A.L. Marques, E.K.U. Gross, in: Encyclopedia of Condensed Matter Physics, F. Bassani, J. Liedl, P. Wyder, ed(s) (Elsevier, 2005), p. 395. | |
| Open shells in reduced-density-matrix-functional theory | |
| N.N. Lathiotakis, N. Helbig, E.K.U. Gross, Phys. Rev. A (Rapid Comm.) 72, 030501 (2005). | |
| Tailoring laser pulses with spectral and fluence constraints using optimal control theory | |
| J. Werschnik and E.K.U. Gross, J. Opt. B: Quantum Semiclass. Opt. 7, S300 (2005). | |
| Superconducting properties of MgB2 from first principles | |
| A. Floris, G. Profeta, N.N. Lathiotakis, M. Lüders, M.A.L. Marques, C. Franchini, E.K.U. Gross, A. Continenza, S. Massidda, Phys. Rev. Lett. 94, 037004 (2005). | |
| Time-dependent electron localization function | |
| T. Burnus, M.A.L. Marques, E.K.U. Gross, Phys. Rev. A (Rapid Comm.) 71, 010501 (2005). | |
| Time-dependent quantum transport: A practical scheme using density functional theory | |
| S. Kurth, G. Stefanucci, C.-O. Almbladh, A. Rubio, E.K.U. Gross, Phys. Rev. B 72, 035308 (2005). | |
| Time-dependent density functional theory: Past, present and future | |
| K. Burke, J. Werschnik, E.K.U. Gross, J. Chem. Phys. 123, 062206 (2005). | |
| Optimal control of time-dependent targets | |
| I. Serban, J. Werschnik, E.K.U. Gross, Phys. Rev. A 71, 053810 (2005). | |
| Ab-initio theory of superconductivity - II: Applications to elemental metals | |
| M.A.L. Marques, M. Lüders, N.N. Lathiotakis, G. Profeta, A. Floris, L. Fast, A. Continenza, E.K.U. Gross, S. Massidda, Phys. Rev. B 72, 024546 (2005). | |
| Ab-initio theory of superconductivity - I: Density functional formalism and approximate functionals | |
| M. Lüders, M.A.L. Marques, N.N. Lathiotakis, A. Floris, G. Profeta, L. Fast, A. Continenza, S. Massidda, E.K.U. Gross, Phys. Rev. B 72, 024545 (2005). | |
2004 | top |
| The electron gas in TDDFT and SCDFT | |
| M.A.L. Marques and E.K.U. Gross, Proceedings of the International School of Physics "Enrico Fermi", Course CLVII: The electron liquid paradigm in condensed matter physics, G.F. Giuliani and G. Vignale, ed(s), p. 127-167 (IOS, 2004). | |
| Time-dependent electron localization functions for coupled nuclear-electronic motion | |
| M. Erdmann, E.K.U. Gross, V. Engel, J. Chem. Phys. 121, 9666 (2004). | |
| Density functional theory for superconductors | |
| N.N. Lathiotakis, M.A.L. Marques, M. Lüders, L. Fast, E.K.U. Gross, Int. J. Quant. Chem. 99, 790 (2004). | |
| Time-Dependent Variational Approach to Molecules in Strong Laser Fields | |
| T. Kreibich, R. van Leeuwen, E.K.U. Gross, Chem. Phys. 304, 183 (2004). | |
| Time-Dependent Density-Functional Theory | |
| M.A.L. Marques and E.K.U. Gross, Annu. Rev. Phys. Chem. 55, 427 (2004). | |
| Exact-exchange density-functional calculations for noble-gas solids | |
| R.J. Magyar, A. Fleszar, E.K.U. Gross, Phys. Rev. B 69, 045111 (2004). | |
2003 | top |
| Excitations in Time-Dependent Density-Functional Theory | |
| H. Appel, E.K.U. Gross, K. Burke, Phys. Rev. Lett. 90, 043005 (2003). | |
| Towards time-dependent density-functional theory for molecules in strong laser pulses | |
| T. Kreibich, N.I. Gidopoulos, R. van Leeuwen, E.K.U. Gross, Progress in Theoretical Chemistry and Physics 14, 69 (2003). | |
| Time-dependent density functional theory | |
| M.A.L. Marques and E.K.U. Gross, in: A Primer in Density Functional Theory, C. Fiolhais, F. Nogueira, M.A.L. Marques, ed(s), (Springer Lecture Notes in Physics, vol. 620, 2003) p. 144-184. | |
2002 | top |
| Magnetic phenomena in solids | |
| H. Ebert and E.K.U. Gross, in: Relativistic Effects in Heavy-Element Chemistry and Physics, B. Hess, ed(s), (John Wiley & Sons, 2002) p. 163-217. | |
| Spurious Interactions and Their Correction, in the Ensemble-Kohn-Sham Scheme for Excited States | |
| N.I. Gidopoulos, P.G. Papaconstantinou, E.K.U. Gross, Phys. Rev. Lett. 88, 033003 (2002). | |
| The Effect of the Electron-Electron Interaction in Above-Threshold Double Ionization | |
| M. Lein, E.K.U. Gross, V. Engel, Laser Phys. 12, 487 (2002). | |
| Strong-field ionization dynamics of a model H-2 molecule | |
| M. Lein, T. Kreibich, E.K.U. Gross, V. Engel, Phys. Rev. A 65, 033403 (2002). | |
| Ten topical questions in time-dependent density functional theory | |
| N.T. Maitra, K. Burke, H. Appel, E.K.U. Gross, R. van Leeuwen, in: Reviews in Modern Quantum Chemistry: A Celebration of the Contributions of R.G. Parr, K.D. Sen, ed(s), (World Scientific, 2002) p. 1186-1225. | |
| Static and Time-Dependent Many-Body Effects via Density-Functional Theory | |
| H. Appel and E.K.U. Gross, Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms, J. Grotendorst, D. Marx, A. Muramatsu, ed(s), (John von Neumann Institute for Computing, NIC Series, Volume 10, 2002) p. 255-268. | |
| A hybrid functional for the exchange-correlation kernel in time-dependent density functional theory | |
| K. Burke, M. Petersilka, E.K.U. Gross, in: Recent Advances in Density Functional Methods, vol. III, V. Varone, P. Fantucci, A. Bencini, ed(s), (World Scientific, 2002) p. 67-79. | |
| Ensemble-Hartree-Fock Scheme for Excited States; The Optimized Effective Potential Method | |
| N.I. Gidopoulos, P.G. Papaconstantinou, E.K.U. Gross, Physica B 318, 328 (2002). | |
2001 | top |
| Calculating the critical temperature of superconductors from first principles | |
| E.K.U. Gross, M.A.L. Marques, M. Lüders, L. Fast, American Institute of Physics CP 577, 177 (2001). | |
| Relativistic Theory of Superconductivity | |
| K. Capelle, M.A.L. Marques, E.K.U. Gross, Condensed Matter Theories 16, 253 (2001). | |
| Multicomponent density-functional theory for electrons and nuclei | |
| T. Kreibich and E.K.U. Gross, Phys. Rev. Lett. 86, 2984 (2001). | |
| Phase-space analysis of double ionization | |
| M. Lein, V. Engel, E.K.U. Gross, Optics Express 8, 411 (2001). | |
| Discrete peaks in above-threshold double-ionization spectra | |
| M. Lein, E.K.U. Gross, V. Engel, Phys. Rev. A 64, 023406 (2001). | |
| Even-Harmonic Generation due to Beyond-Born Oppenheimer Dynamics | |
| T. Kreibich, M. Lein, V. Engel, E.K.U. Gross, Phys. Rev. Lett. 87, 103901 (2001). | |
| Pressure Dependence of HgSe Elastic Properties: Ultrasound Propagation, X-Ray Diffraction Measurements and ab initio Calculations | |
| B. Morin, M. Fischer, W. Szuszkiewicz, E. Dynowska, W. Paszkowicz, J. Domagaha, C. Lathe, A. Fleszar, E.K.U. Gross, Proc. Narrow Gap Semiconductors 10, 86 (2001). | |
2000 | top |
| Orbital functionals in density functional theory: the optimized effective potential method | |
| T. Grabo, T. Kreibich, S. Kurth, E.K.U. Gross, in: Strong Coulomb Correlations in Electronic Structure Calculations: Beyond the Local Density Approximation, V.I. Anisimov, ed(s), (Gordon and Breach, 2000), p 203 - 311. | |
| On the mechanism of strong-field double photoionization in the helium atom | |
| M. Lein, E.K.U. Gross, V. Engel, J. Phys. B 33, 433 (2000). | |
| Electron correlation energies from scaled exchange-correlation kernels: Importance of spatial versus temporal nonlocality | |
| M. Lein, E.K.U. Gross, J. Perdew, Phys. Rev. B 61, 13431 (2000). | |
| Molecular excitation energies from time-dependent density-functional theory | |
| T. Grabo, M. Petersilka, E.K.U. Gross, J Mol Struc-Theochem 501, 353 (2000). | |
| Excitation energies from time-dependent density-functional theory using exact and approximate potentials | |
| M. Petersilka, E.K.U. Gross, K. Burke, Int. J. Quant. Chem. 80, 534 (2000). | |
| Intense-field double ionization of helium: Identifying the mechanism | |
| M. Lein, E.K.U. Gross, V. Engel, Phys. Rev. Lett. 85, 4707 (2000). | |
1999 | top |
| Towards the description of van der Waals interactions within density-functional theory | |
| M. Lein, J.F. Dobson, E.K.U. Gross, J. Comput. Chem. 20, 12 (1999). | |
| Strong-field double ionization of Helium, a density functional perspective | |
| M. Petersilka and E.K.U. Gross, Laser Phys. 9, 105 (1999). | |
| Asymptotic properties of the optimized effective potential | |
| T. Kreibich, S. Kurth, T. Grabo, E.K.U. Gross, Adv. Quant. Chem. 33, 31 (1999). | |
| Orbital functionals in static and time-dependent density-functional theory | |
| E.K.U. Gross, T. Kreibich, M. Lein, M. Petersilka, in: Electron Correlations and Materials Properties, A. Gonis, N. Kioussis, M. Ciftan, ed(s), (Plenum, 1999) p. 393. | |
| Relativistic framework for microscopic theories of superconductivity I: The Dirac equation for superconductors | |
| K. Capelle and E.K.U. Gross, Phys. Rev. B 59, 7140 (1999). | |
| Relativistic framework for microscopic theories of superconductivity II: The Pauli equation for superconductors | |
| K. Capelle and E.K.U. Gross, Phys. Rev. B 59, 7155 (1999). | |
| Theory of Relativistic Effects in Superconductors | |
| M.A.L. Marques, K. Capelle, E.K.U. Gross, Physica C 317-318, 508 (1999). | |
| Local density approximation for superconductors | |
| S. Kurth, M.A.L. Marques, M. Lüders, E.K.U. Gross, Phys. Rev. Lett. 83, 2628 (1999). | |
1998 | top |
| A guided tour of time-dependent density functional theory | |
| K. Burke and E.K.U. Gross, in: Density Functionals: Theory and Applications, D. Joubert, ed(s), Springer Lecture Notes in Physics 500, -116-146 (1998). | |
| Approximate relativistic optimized potential method | |
| T. Kreibich, E.K.U. Gross, E. Engel, Phys. Rev. A 57, 138 (1998). | |
| Analysis of dichroism in the electromagnetic response of superconductors | |
| K. Capelle, E.K.U. Gross, B.L. Györffy, Phys. Rev. B 58, 473 (1998). | |
| Time-dependent optimized effective potential in the linear response regime | |
| M. Petersilka, U.J. Gossmann, E.K.U. Gross, in: Electronic Density Functional Theory: Recent Progress and New Directions, J.F. Dobson, G. Vignale, M.P. Das, ed(s), (Plenum, New York, 1998), p 177 - 197. | |
1997 | top |
| Density functional theory for triplet superconductors | |
| K. Capelle and E.K.U. Gross, Int. J. Quant. Chem. 61, 325 (1997). | |
| Many-electron atoms in strong femto-second laser pulses: A density-functional study | |
| C.A. Ullrich and E.K.U. Gross, Comments on Atomic and Molecular Physics 33, 211 (1997). | |
| Optimized effective potential for atoms and molecules | |
| T. Grabo, T. Kreibich, E.K.U. Gross, Molecular Engineering 7, 27 (1997). | |
| High harmonic generation in hydrogen and helium atoms subject to one- and two-color laser pulses | |
| S. Erhard and E.K.U. Gross, in: Multiphoton Processes 1996, P. Lambropoulus and H. Walther, ed(s), IOP Conference Series 154, 37 (1997). | |
| Spin-density functionals from current-density functional theory and vice versa: A road towards new approximations | |
| K. Capelle and E.K.U. Gross, Phys. Rev. Lett. 78, 1872 (1997). | |
| Theory of dichroism in the electromagnetic response of superconductors | |
| K. Capelle, E.K.U. Gross, B.L. Györffy, Phys. Rev. Lett. 78, 3753 (1997). | |
| Time-dependent density functional theory beyond linear response: An exchange-correlation potential with memory | |
| J.F. Dobson, M.J. Bünner, E.K.U. Gross, Phys. Rev. Lett. 79, 1905 (1997). | |
| The optimized effective potential method of density functional theory: Applications to atomic and molecular systems | |
| T. Grabo and E.K.U. Gross, Int. J. Quant. Chem. 64, 95 (1997). | |
| Relativistic approach to dichroism in superconducters | |
| K. Capelle, E.K.U. Gross, B.L. Györffy, Psi-k Newsletter 19, 54 (1997). | |
| Current-density functional theory of spontaneously magnetized solids | |
| H. Ebert, M. Battocletti, E.K.U. Gross, Europhys. Lett. 40, 545 (1997). | |
1996 | top |
| Density functional theory of normal and superconducting electron liquids: Explicit functionals via the gradient expansion | |
| C.A. Ullrich and E.K.U. Gross, Aust. J. Phys. 49, 103 (1996). | |
| Conventional quantum chemical correlation energy versus density-functional correlation energy | |
| E.K.U. Gross, M. Petersilka, T. Grabo, in: Chemical Applications of Density Functional Theory, B.B. Laird, R.B. Ross, T. Ziegler, ed(s), ACS Symposium Series 629, 42 (1996). | |
| Time-dependent density-functional approach to atoms in strong laser pulses | |
| C.A. Ullrich, S. Erhard, E.K.U. Gross, in: Super Intense Laser Atom Physics IV, H.G. Muller and M.V. Fedorov, ed(s), (Kluwer, 1996), NATO ASI Series 3/13, p 267-284. | |
| Density-functional theory of time-dependent phenomena | |
| E.K.U. Gross, J.F. Dobson, M. Petersilka, Topics in Current Chemistry 181, 81-172 (1996). | |
| Orbital functionals in density functional theory: The optimized effective potential method | |
| T. Grabo, E.K.U. Gross, M. Lüders, Psi-k Newsletter 16, 55 (1996). | |
| Scaling and virial theorems in current-density-functional theory | |
| S. Erhard and E.K.U. Gross, Phys. Rev. A (Rapid Comm.) 53, 5 (1996). | |
| Excitation energies from time-dependent density-functional theory | |
| M. Petersilka, U.J. Gossmann, E.K.U. Gross, Phys. Rev. Lett. 76, 1212 (1996). | |
| Spin-multiplet energies from time-dependent density-functional theory | |
| M. Petersilka and E.K.U. Gross, Int. J. Quant. Chem. Symp. 30, 1393 (1996). | |
1995 | top |
| Time-dependent optimized effective potential | |
| C.A. Ullrich, U.J. Gossmann, E.K.U. Gross, Phys. Rev. Lett. 74, 872 (1995). | |
| Relativistic theory of superconductivity | |
| K. Capelle and E.K.U. Gross, Phys. Lett. A 198, 261 (1995). | |
| Frequency-dependent linear response of superconducting systems | |
| M. Lüders and E.K.U. Gross, Int. J. Quant. Chem. 56, 521 (1995). | |
| Density-functional approach to atoms in strong laser pulses | |
| C.A. Ullrich, U.J. Gossmann, E.K.U. Gross, Ber. Bunsenges. Phys. Chem. 99, 488 (1995). | |
| Density functional theory using an optimized exchange-correlation potential | |
| T. Grabo and E.K.U. Gross, Chem. Phys. Lett. 240, 141 (1995). | |
1994 | top |
| Density functional theory of the superconducting state | |
| E.K.U. Gross, S. Kurth, K. Capelle, M. Lüders, in: Density Functional Theory, E.K.U. Gross and R.M. Dreizler, ed(s), (Plenum, New York, 1994), p 431 - 460. | |
| Density functional theory of time-dependent systems | |
| E.K.U. Gross, C.A. Ullrich, U.J. Gossmann, in: Density Functional Theory, E.K.U. Gross and R.M. Dreizler, ed(s), (Plenum, New York, 1994), p 149 - 171. | |
| Time-dependent density functional theory for superconductors | |
| O.J. Wacker, R. Kuemmel, E.K.U. Gross, Phys. Rev. Lett. 73, 2915 (1994). | |
1993 | top |
| Density functional theory, the modern treatment of electron correlations | |
| E.K.U. Gross and S. Kurth, in: Relativistic and Electron Correlation Effects in Molecules and Solids, G. L. Malli, ed(s), (Plenum, New York, 1993), p 367 - 409. | |
1991 | top |
| Density-functional theory of the superconducting state | |
| E.K.U. Gross and S. Kurth, Int. J. Quant. Chem. Symp. 25, 289 (1991). | |
1990 | top |
| Time-dependent density functional theory | |
| E.K.U. Gross and W. Kohn, Adv. Quant. Chem. 21, 255 (1990). | |
| Ensemble-density functional theory for excited states | |
| L.N. Oliveira, E.K.U. Gross, W. Kohn, Int. J. Quant. Chem. Symp. 24, 707 (1990). | |
1989 | top |
| Density functional theory for superconductors | |
| W. Kohn, E.K.U. Gross, L.N. Oliveira, Int. J. Quant. Chem. Symp. 23, 611 (1989). | |
| Orbital magnetism in the density functional theory of superconductors | |
| W. Kohn, E.K.U. Gross, L.N. Oliveira, J. Phys. (Paris) 50, 2601 (1989). | |
1988 | top |
| Rayleigh-Ritz variational principle for ensembles of fractionally occupied states | |
| E.K.U. Gross, L.N. Oliveira, W. Kohn, Phys. Rev. A 37, 2805 (1988). | |
| Density functional theory for ensembles of fractionally occupied states I. Basic formalism | |
| E.K.U. Gross, L.N. Oliveira, W. Kohn, Phys. Rev. A 37, 2809 (1988). | |
| Density functional theory for ensembles of fractionally occupied states II. Application to the He atom | |
| L.N. Oliveira, E.K.U. Gross, W. Kohn, Phys. Rev. A 37, 2821 (1988). | |
| Density functional theory for superconductors | |
| L.N. Oliveira, E.K.U. Gross, W. Kohn, Phys. Rev. Lett. 60, 2430 (1988). | |
| Zeros of the frequency-dependent linear density response | |
| E.K.U. Gross, D. Mearns, L.N. Oliveira, Phys. Rev. Lett. 61, 1518 (1988). | |
1987 | top |
| Correlation effects on the third frequency moment sum rule of electron liquids | |
| N. Iwamoto and E.K.U. Gross, Phys. Rev. B 35, 3003 (1987). | |
1985 | top |
| Density functional approach to time-dependent and to relativistic systems | |
| E.K.U. Gross and R.M. Dreizler, in: Density Functional Methods in Physics, R.M. Dreizler and J. da Providencia, ed(s), (Plenum Press, New York, 1985), p 81 - 140. | |
| Local density functional theory of frequency-dependent linear response | |
| E.K.U. Gross and W. Kohn, Phys. Rev. Lett. 55, 2850 (1985). | |
1984 | top |
| Density functional theory for time-dependent systems | |
| E. Runge and E.K.U. Gross, Phys. Rev. Lett. 52, 997 (1984). | |
| Relativistic density functional theory | |
| E.K.U. Gross and R.M. Dreizler, in: Local Density Approximations in Quantum Chemistry and Solid State Physics, J.P. Dahl and J. Avery, ed(s), (Plenum Press, New York, 1984) p. 353-379. | |
1983 | top |
| Density functional approach to the relativistic many-body problem | |
| R.M. Dreizler and E.K.U. Gross, in: Quantum Electrodynamics of Strong Fields, W. Greiner, ed(s), (Plenum Press, New York, 1983) p. 383-412. | |
| Density functional approach to molecular structure and atomic scattering | |
| E.K.U. Gross, A. Toepfer, B. Jacob, M. Horbatsch, H.J. Luedde, R.M. Dreizler, in: Molecular Ions, Geometric and Electronic Structures, J. Berkowitz and K.O. Groeneveld, ed(s), (Plenum Press, New York, 1983) p. 419-422. | |
1982 | top |
| Functionals of fractional form in variational scattering theory | |
| E.K.U. Gross and E. Runge, Phys. Rev. A 26, 3004 (1982). | |
| Accurate solution of the Thomas-Fermi-Dirac-Weizsaecker variational equations for the case of neutral atoms and positive ions | |
| W. Stich, E.K.U. Gross, P. Malzacher, R.M. Dreizler, Z. Phys. A 302, 5 (1982). | |
1981 | top |
| Relativistic gradient expansion of the kinetic energy density | |
| E.K.U. Gross and R.M. Dreizler, Phys. Lett. A 81, 447 (1981). | |
| Solution of the extended Thomas-Fermi model for triatomic molecules | |
| B. Jacob, R.M. Dreizler, E.K.U. Gross, J. Phys. B 14, 2753 (1981). | |
| Gradient expansion of the Coulomb exchange energy | |
| E.K.U. Gross and R.M. Dreizler, Z. Phys. A 302, 103 (1981). | |
| Time-dependent description of atomic collisions | |
| R.M. Dreizler, M. Horbatsch, H.J. Luedde, E.K.U. Gross, A. Henne, in: Semiclassical methods in Nuclear Physics, P. Quentin and P. Schuck, ed(s), (I.L.L. 18, Grenoble, 20 March 1981) p. 1-10. | |
| Density-functional approach to many-body Coulomb systems | |
| R.M. Dreizler, E.K.U. Gross, B. Jacob, A. Toepfer, W. Stich, in: Semiclassical Methods in Nuclear Physics, P. Quentin and P. Schuck, ed(s), (I.L.L. 18, Grenoble, 20 March 1981) p. 11-14. | |
1980 | top |
| Towards a description of relativistic screening effects in diatomic systems | |
| R.M. Dreizler, E.K.U. Gross, M. Horbatsch, B. Jacob, H.J. Luedde, A. Toepfer, in: Proceedings of the XVIII International Winter Meeting on Nuclear Physics in Bormio, Ricerca Scientifica ed Educazione Permanente 13, p. 764-797 (1980). | |
| Thomas-Fermi approach to diatomic quasimolecules: Correlation diagrams for neutral, heteronuclear systems | |
| A. Toepfer, E.K.U. Gross, R.M. Dreizler, Z. Phys. A 298, 167 (1980). | |
1979 | top |
| Extended Thomas-Fermi approach to diatomic systems | |
| R.M. Dreizler, E.K.U. Gross, A. Toepfer, Phys. Lett. A 71, 49 (1979). | |
| Electromagnetic potential in Thomas-Fermi-Dirac atoms | |
| E.K.U. Gross and J. Rafelski, Phys. Rev. A 20, 44 (1979). | |
| Time-dependent description of atomic scattering problems | |
| H.J. Luedde, M. Horbatsch, E.K.U. Gross, R.M. Dreizler, in: Proceedings of the XVII International Winter Meeting on Nuclear Physics in Bormio, I. Iori, ed(s), (Milano, 1979), p 120 - 136. | |
| Extended Thomas-Fermi approach to screening effects in atoms and quasimolecular systems | |
| E.K.U. Gross, A. Toepfer, B. Jacob, R.M. Dreizler, in: Proceedings of the XVII International Winter Meeting on Nuclear Physics in Bormio, I. Iori, ed(s), (Milano, 1979), p 68 - 94. | |
| Thomas-Fermi approach to diatomic systems I. Solution of the Thomas-Fermi and Thomas-Fermi-Dirac-Weizsaecker equations | |
| E.K.U. Gross and R.M. Dreizler, Phys. Rev. A 20, 1798 (1979). | |
| Thomas-Fermi approach to diatomic systems II. Calculation of correlation diagrams and total molecular energies | |
| A. Toepfer, E.K.U. Gross, R.M. Dreizler, Phys. Rev. A 20, 1808 (1979). | |
1978 | top |
| Solution of the Thomas-Fermi equation for triatomic systems | |
| B. Jacob, E.K.U. Gross, R.M. Dreizler, J. Phys. B 11, 3795 (1978). | |
| Multi-state impact parameter approximation for many-particle excitations in atomic collisions, total cross-sections for Na-Ne and N-Ne | |
| E.K.U. Gross, M. Horbatsch, R.M. Dreizler, Z. Phys. A 285, 353 (1978). | |
1976 | top |
| Thomas-Fermi potentials for quasimolecular collision processes | |
| E.K.U. Gross and R.M. Dreizler, Phys. Lett. A 57, 131 (1976). | |
Last Modified: May 2009