Zobrazeno 1 - 10
of 296
pro vyhledávání: '"Josef Paldus"'
Autor:
Josef Paldus
Publikováno v:
Journal of Mathematical Chemistry. 59:72-118
The third part of our survey series concerning the evaluation of matrix elements (MEs) of the unitary group generators and of their products in the electronic Gel’fand–Tsetlin basis of the two-column irreps of U(n)—which are essential in the un
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2d96953eec5202a3f5f09836ae7e79a1
https://doi.org/10.1007/s10910-020-01174-7
https://doi.org/10.1007/s10910-020-01174-7
Autor:
Josef Paldus
Publikováno v:
Journal of Mathematical Chemistry. 59:1-36
The objective of this series of papers is to survey important techniques for the evaluation of matrix elements (MEs) of unitary group generators and their products in the electronic Gel’fand–Tsetlin basis of two-column irreps of U(n) that are ess
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2d740f7af57ec6132d16e271f4b86171
https://doi.org/10.1007/s10910-020-01172-9
https://doi.org/10.1007/s10910-020-01172-9
Autor:
Josef Paldus
Publikováno v:
Journal of Mathematical Chemistry. 55:477-502
The single-reference (SR) coupled-cluster (CC) approaches proved to be remarkably efficient in handling the dynamic correlation and continue to be widely exploited in quantum chemical computations of the molecular electronic structure. Yet, in the pr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f76d71fdf37e1b4cd2d941e75fbd40e9
https://doi.org/10.1007/s10910-016-0688-6
https://doi.org/10.1007/s10910-016-0688-6
Autor:
Josep Planelles, Josef Paldus
Publikováno v:
Repositori Universitat Jaume I
Universitat Jaume I
Universitat Jaume I
The unitary group approach (UGA) to the many-fermion problem is based on the Gel’fand–Tsetlin (G–T) representation theory of the unitary or general linear groups. It exploits the group chain $$\mathrm {U}(n) \supset \mathrm {U}(n-1) \supset \cd
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::af8b4e1326839d4e899889b178d2043d
https://doi.org/10.1007/s10910-018-0876-7
https://doi.org/10.1007/s10910-018-0876-7
Publikováno v:
Journal of Mathematical Chemistry. 53:629-650
Using the model of cyclic polyenes $$\hbox {C}_N\hbox {H}_N$$ with a nondegenerate ground state, $$N = 4 \nu + 2 \; (\nu = 1, 2, \ldots )$$ , as a prototype of extended linear metallic-like systems we explore the cluster structure of the relevant wav
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8fb419adda79d768ef5ad3ce559ca7b6
https://doi.org/10.1007/s10910-014-0445-7
https://doi.org/10.1007/s10910-014-0445-7
Autor:
Xiangzhu Li, Josef Paldus
Publikováno v:
Journal of Chemical Physics; 6/14/2007, Vol. 126 Issue 22, p224304, 7p, 4 Charts, 3 Graphs
Autor:
Xiangzhu Li, Josef Paldus
Publikováno v:
Journal of Chemical Physics; 9/15/2003, Vol. 119 Issue 11, p5334, 12p, 10 Charts, 1 Graph
Publikováno v:
Collection of Czechoslovak Chemical Communications. 76:327-341
Recently generated ground state potential energy curves (PECs) for the nitrogen molecule, as obtained with the reduced multireference (RMR) coupled-cluster (CC) method with singles and doubles (RMR-CCSD), and its version corrected for the secondary t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a306cc38204cda390076f118c67ed55b
https://doi.org/10.1135/cccc2010151
https://doi.org/10.1135/cccc2010151
Autor:
Josef Paldus
Publikováno v:
Molecular Physics. 108:2941-2950
The relationship between standard single-reference coupled-cluster (CC) and quadratic configurations interaction (QCI) methods is reviewed from the viewpoint of both past and recent developments in the methodology of post-Hartree–Fock approaches to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7593623868b49f00539df980e235084a
https://doi.org/10.1080/00268976.2010.505212
https://doi.org/10.1080/00268976.2010.505212
Autor:
Josef Paldus, Xiangzhu Li
Publikováno v:
The Journal of Physical Chemistry A. 114:8591-8600
A multireference (MR), general-model-space (GMS), state-universal (SU), coupled-cluster (CC) method that considers singly (S) and doubly (D) excited cluster amplitudes relative to the reference configurations spanning the model space (GMS SU CCSD) is
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::32d1c0630b4119e20bfe2a4f14a80dd1
https://doi.org/10.1021/jp911602k
https://doi.org/10.1021/jp911602k