Zobrazeno 1 - 10
of 13
pro vyhledávání: '"P. R. T. Schipper"'
Publikováno v:
The Journal of Physical Chemistry A. 104:8558-8565
Kohn−Sham solutions are constructed from ab initio densities obtained with multireference configuration interaction (MRCI) calculations for the transition state (TS) and for the intermediate comple...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a05cc186567f3ce0d0e5074000050c4b
https://doi.org/10.1021/jp001061m
https://doi.org/10.1021/jp001061m
Publikováno v:
The Journal of Chemical Physics. 112:1344-1352
An approximate Kohn–Sham exchange-correlation potential νxcSAOP is developed with the method of statistical averaging of (model) orbital potentials (SAOP) and is applied to the calculation of excitation energies as well as of static and frequency-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f98811136894e0f46003c15edec98cb9
https://doi.org/10.1063/1.480688
https://doi.org/10.1063/1.480688
Publikováno v:
International Journal of Quantum Chemistry, 76, 407-419. John Wiley and Sons Inc.
Gritsenko, O V, Schipper, P R T & Baerends, E J 2000, ' Ensuring proper short-range and asymptotic behavior of the exchange-correlation Kohn-Sham potential by modelling with a statistical average of different orbital model potentials. ', International Journal of Quantum Chemistry, vol. 76, pp. 407-419 . https://doi.org/10.1002/(SICI)1097-461X(2000)76:3<407::AID-QUA9>3.0.CO;2-A
Gritsenko, O V, Schipper, P R T & Baerends, E J 2000, ' Ensuring proper short-range and asymptotic behavior of the exchange-correlation Kohn-Sham potential by modelling with a statistical average of different orbital model potentials. ', International Journal of Quantum Chemistry, vol. 76, pp. 407-419 . https://doi.org/10.1002/(SICI)1097-461X(2000)76:3<407::AID-QUA9>3.0.CO;2-A
The long-range asymptotic behavior of the exchange-correlation Kohn-Sham (KS) potential {nu}{sub xc} and its relation to the exchange-correlation energy E{sub xc} are considered using various approaches. The line integral of {nu}{sub xc}([{rho}];r) y
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7f74968cbf23cf1e8869b5badf0b0573
https://doi.org/10.1002/(sici)1097-461x(2000)76:3<407::aid-qua9>3.0.co
https://doi.org/10.1002/(sici)1097-461x(2000)76:3<407::aid-qua9>3.0.co
Publikováno v:
Chemical Physics Letters, 302, 199-207. Elsevier
Gritsenko, O V, Schipper, P R T & Baerends, E J 1999, ' Approximation of the exchange-correlation Kohn-Sham potential with a statistical average of different orbital model potentials. ', Chemical Physics Letters, vol. 302, pp. 199-207 . https://doi.org/10.1016/S0009-2614(99)00128-1
Gritsenko, O V, Schipper, P R T & Baerends, E J 1999, ' Approximation of the exchange-correlation Kohn-Sham potential with a statistical average of different orbital model potentials. ', Chemical Physics Letters, vol. 302, pp. 199-207 . https://doi.org/10.1016/S0009-2614(99)00128-1
A statistical average of different model orbital potentials is proposed as a way to model the exchange-correlation Kohn–Sham potential ν xc σ . An approximate potential ν xc σ SAOP is developed using the statistical average of a model potential
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::52e681585c70073a0ffbfc18bfc4029c
https://doi.org/10.1016/s0009-2614(99)00128-1
https://doi.org/10.1016/s0009-2614(99)00128-1
Autor:
J.G. Snijders, Oleg V. Gritsenko, S. J. A. van Gisbergen, P. R. T. Schipper, Bernard Kirtman, Evert Jan Baerends, Benoît Champagne
Publikováno v:
Physical Review Letters, 83(4), 694-697. AMER PHYSICAL SOC
van Gisbergen, S J A, Schipper, P R T, Gritsenko, O V, Baerends, E J, Snijders, J G, Champagne, B & Kirtman, B 1999, ' Electric field dependence of the exchange-correlation potential in molecular chains. ', Physical Review Letters, vol. 83, pp. 694-697 . https://doi.org/10.1103/PhysRevLett.83.694
Physical Review Letters, 83, 694-697. American Physical Society
Scopus-Elsevier
van Gisbergen, S J A, Schipper, P R T, Gritsenko, O V, Baerends, E J, Snijders, J G, Champagne, B & Kirtman, B 1999, ' Electric field dependence of the exchange-correlation potential in molecular chains. ', Physical Review Letters, vol. 83, pp. 694-697 . https://doi.org/10.1103/PhysRevLett.83.694
Physical Review Letters, 83, 694-697. American Physical Society
Scopus-Elsevier
Density functional calculations on the (non)linear optical properties of conjugated molecular chains using currently popular exchange-correlation (xc) potentials give overestimations of several orders of magnitude. By analyzing ``exact'' and Krieger-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::62d4ae64567735c8caf4a47eed06ad95
https://hdl.handle.net/1871/10154
https://hdl.handle.net/1871/10154
Publikováno v:
Journal of Chemical Physics, 111, 4056-4067. American Institute of Physics Publising LLC
Schipper, P R T, Gritsenko, O V & Baerends, E J 1999, ' Benchmark calculations of chemical reactions in density functional theory: comparison of the accurate Kohn-Sham solution with generalized gradient approximations for the H2+H and H2+H2 reactions. ', Journal of Chemical Physics, vol. 111, pp. 4056-4067 . https://doi.org/10.1063/1.479707
Schipper, P R T, Gritsenko, O V & Baerends, E J 1999, ' Benchmark calculations of chemical reactions in density functional theory: comparison of the accurate Kohn-Sham solution with generalized gradient approximations for the H2+H and H2+H2 reactions. ', Journal of Chemical Physics, vol. 111, pp. 4056-4067 . https://doi.org/10.1063/1.479707
The Kohn–Sham (KS) solution is constructed from an accurate CI density and the KS exchange and correlation energies Ex and Ec, as well as the corresponding exchange and exchange-correlation energy densities ex(r) and exc(r), which are obtained for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::93d1dea765ab5a9f93ea4748e8194e95
https://doi.org/10.1063/1.479707
https://doi.org/10.1063/1.479707
Publikováno v:
Physical Review A. 57:3450-3457
The Pauli repulsion between closed shells of two interacting systems induces structure in the exchange-correlation Kohn-Sham potential ${\ensuremath{\nu}}_{\mathrm{xc}}.$ This effect has been studied by the construction of ${\ensuremath{\nu}}_{\mathr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3a6a3514684afbfbfe82845fd0962500
https://doi.org/10.1103/physreva.57.3450
https://doi.org/10.1103/physreva.57.3450
Autor:
S. J. A. van Gisbergen, F. Kootstra, J. G. Snijders, Evert Jan Baerends, Oleg V. Gritsenko, P. R. T. Schipper
Publikováno v:
Physical Review A, 57(4), 2556-2571. AMER PHYSICAL SOC
Response calculations in the framework of time-dependent density-functional theory ~TDDFT! have by now been shown to surpass time-dependent Hartree-Fock ~TDHF! calculations in both accuracy and efficiency. This makes TDDFT an important tool for the c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3691bc6fef0ca35d25c91fd2837048ff
https://doi.org/10.1103/physreva.57.2556
https://doi.org/10.1103/physreva.57.2556
Publikováno v:
Physical Review A. 57:1729-1742
A definition of key quantities of the Kohn-Sham form of density-functional theory such as the exchangecorrelation potential v xc and the energy density « xc in terms of wave-function quantities ~one- and two-electron density matrices! is given. This
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::76e7fae996065300843b77f641aa37e4
https://doi.org/10.1103/physreva.57.1729
https://doi.org/10.1103/physreva.57.1729
Publikováno v:
Theoretical Chemistry Accounts, 99, 329-343. Springer New York
Schipper, P R T, Gritsenko, O V & Baerends, E J 1998, ' One-determinantal pure state versus ensemble Kohn-Sham solutions in case of strong electron correlation : CH2 and C2 ', Theoretical Chemistry Accounts, vol. 99, pp. 329-343 . https://doi.org/10.1007/s002140050343
Schipper, P R T, Gritsenko, O V & Baerends, E J 1998, ' One-determinantal pure state versus ensemble Kohn-Sham solutions in case of strong electron correlation : CH2 and C2 ', Theoretical Chemistry Accounts, vol. 99, pp. 329-343 . https://doi.org/10.1007/s002140050343
The possibility that the Kohn-Sham (KS) solution for a noninteracting auxiliary electron system is not the conventional one-determinantal pure state but a few-determinantal ensemble has been investigated. The KS solutions (the exchange-correlation po
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7376ca4e092321f417764143614018f2
https://hdl.handle.net/1871.1/edd4777e-eb03-460c-b9f3-cae15f5685ae
https://hdl.handle.net/1871.1/edd4777e-eb03-460c-b9f3-cae15f5685ae