Zobrazeno 1 - 10
of 287
pro vyhledávání: '"Werner Kutzelnigg"'
Autor:
Werner Kutzelnigg
Publikováno v:
International Journal of Quantum Chemistry. 113:203-217
The expansion of the ground state wave function ψ(r) of hydrogen-like ions in a Gaussian basis is derived from a discretization of a Gaussian integral transformation. This derivation involves an upper and a lower cut-off of the integration variable
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cb79c1fe7809d2b0dab1fefc946ef550
https://doi.org/10.1002/qua.24224
https://doi.org/10.1002/qua.24224
Autor:
Werner Kutzelnigg
Publikováno v:
Chemical Physics. 401:119-124
A CC (coupled-cluster) ansatz based on a GVB (generalized valence bond) or an APSG (antisymmetrized product of strongly orthogonal geminals) reference function arises naturally if one tries to treat strong correlations exactly (to infinite order), an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::56def4eed7603e9373bfeb47b75ad539
https://doi.org/10.1016/j.chemphys.2011.10.020
https://doi.org/10.1016/j.chemphys.2011.10.020
Autor:
Werner Kutzelnigg
Publikováno v:
Chemical Physics. 395:16-34
A hierarchy of approximations in relativistic many-electron theory is discussed that starts with the Dirac equation and its expansion in a kinetically balanced basis, via a formulation of non-interacting electrons in Fock space (which is the only con
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6528d9c1bef625f8712823102594921c
https://doi.org/10.1016/j.chemphys.2011.06.001
https://doi.org/10.1016/j.chemphys.2011.06.001
Publikováno v:
Theoretical Chemistry Accounts. 129:423-436
Various kinetic balances for constructing appropriate basis sets in four-component relativistic calculations are examined in great detail. These include the well-known restricted (RKB) and unrestricted (UKB) kinetic balances, the less-known dual kine
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8590e1874ec60657a1352a289927846b
https://doi.org/10.1007/s00214-010-0876-6
https://doi.org/10.1007/s00214-010-0876-6
Publikováno v:
Molecular Physics. 108:433-451
The k-particle reduced density matrices γ k for a singlet state or a spin-orientation averaged ensemble are invariant under the spin rotation group SU(2), i.e. they are independent of spin, even if they are expressed in terms of spin orbitals. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6c3758036da4359e4ae07d2c00d2b6ad
https://doi.org/10.1080/00268970903547926
https://doi.org/10.1080/00268970903547926
Autor:
Werner Kutzelnigg
Publikováno v:
International Journal of Quantum Chemistry. 109:3858-3884
The history of many-body perturbation theory (MBPT) and its impact on Quantum Chemistry is reviewed, starting with Brueckner's conjecture of a linked-cluster expansion and the time-dependent derivation by Goldstone of such an expansion. A central par
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::98f55cb163ab623c67d6ae8bbfc76dec
https://doi.org/10.1002/qua.22384
https://doi.org/10.1002/qua.22384
Autor:
Wenjian Liu, Werner Kutzelnigg
Publikováno v:
Chemical Physics. 349:133-146
Direct perturbation theory (DPT) and its quasi-degenerate version (QD-DPT) in a matrix formulation, i.e. DPT-mat and QD-DPT-mat are derived from the matrix representation of the Dirac operator in a kinetically balanced basis, both in the intermediate
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::49dc9bf547744867a1acc967a3d6f45c
https://doi.org/10.1016/j.chemphys.2008.01.056
https://doi.org/10.1016/j.chemphys.2008.01.056
Autor:
Werner Kutzelnigg
Publikováno v:
International Journal of Quantum Chemistry. 108:2280-2290
The asymptotic behavior of the partial wave expansion (or the CI expansion in terms of AOs with angular quantum number l) of the leading relativistic correction for two-electron atomic ions in a 1S state is studied analytically. In agreement with ear
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fb7161da406449791f1d11c0f40b99a3
https://doi.org/10.1002/qua.21747
https://doi.org/10.1002/qua.21747
Autor:
Ralph Jaquet, Werner Kutzelnigg
Publikováno v:
Chemical Physics. 346:69-76
The traditional formulation of a molecular wave function describing the motion of the electrons and the nuclei, in terms of the Born hierarchy, does not allow to account for the participation of the electrons in vibrational or rotational motions, exc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::39fafe396220819bd616997d7534b1dc
https://doi.org/10.1016/j.chemphys.2008.02.068
https://doi.org/10.1016/j.chemphys.2008.02.068
Autor:
Werner Kutzelnigg
Publikováno v:
Molecular Physics. 105:2627-2647
The traditional formulation of a molecular wave function describing the motion of the electrons and the nuclei in terms of the Born hierarchy does not allow us to account for the participation of the electrons in vibrational or rotational motion, exc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1bd8c877fb5bc058c4300ee888f79175
https://doi.org/10.1080/00268970701604671
https://doi.org/10.1080/00268970701604671