Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Etienne Cuierrier"'
Publikováno v:
The Journal of Physical Chemistry A. 127:2026-2033
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bd9e586ae77eca717e4671218da7f594
https://doi.org/10.1021/acs.jpca.2c08397
https://doi.org/10.1021/acs.jpca.2c08397
Publikováno v:
The Journal of chemical physics. 157(17)
The curvature Q σ of spherically averaged exchange (X) holes ρX, σ(r, u) is one of the crucial variables for the construction of approximations to the exchange–correlation energy of Kohn–Sham theory, the most prominent example being the Becke
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f57d32df605be1da4731b7e764898b3d
https://pubmed.ncbi.nlm.nih.gov/36347712
https://pubmed.ncbi.nlm.nih.gov/36347712
Publikováno v:
The Journal of Chemical Physics. 156:184110
Among the various types of approximations to the exchange–correlation energy ( EXC), the completely non-local approach is one of the lesser explored approximation schemes. It has not yet reached the predictive power of the widely used generalized g
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2d7558252831e17a60818659856b8d4d
https://doi.org/10.1063/5.0077287
https://doi.org/10.1063/5.0077287
Publikováno v:
The Journal of Chemical Physics. 155:174121
One strategy to construct approximations to the exchange–correlation (XC) energy EXC of Kohn–Sham density functional theory relies on physical constraints satisfied by the XC hole ρXC(r, u). In the XC hole, the reference charge is located at r a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e5769fe1fe554fd7655a5c4c7ee24bfe
https://doi.org/10.1063/5.0062940
https://doi.org/10.1063/5.0062940
Publikováno v:
The Journal of Chemical Physics. 152:211101
Several of the limitations of approximate exchange–correlation functionals within Kohn–Sham density functional theory can be eliminated by extending the single-determinant reference system to a multi-determinant one. Here, we employ the correlati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2185fa412674aab2c2f165836e3637ae
https://doi.org/10.1063/5.0010333
https://doi.org/10.1063/5.0010333