Zobrazeno 1 - 4
of 4
pro vyhledávání: '"Michael G. Bayne"'
Publikováno v:
Journal of Chemical Theory and Computation. 14:3656-3666
Electron-hole or quasiparticle representation plays a central role in describing electronic excitations in many-electron systems. For charge-neutral excitation, the electron-hole interaction kernel is the quantity of interest for calculating importan
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::58973a5386e55afffbe7acb3af6a4048
https://doi.org/10.1021/acs.jctc.8b00123
https://doi.org/10.1021/acs.jctc.8b00123
Publikováno v:
Physical Review A. 94
The computational cost of performing a configuration interaction (CI) calculation for treating electron-electron correlation is directly proportional to the number of terms in the CI expansion. In this work, we present a diagrammatic projection appro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::222a9e01d852ca9792deef4823dd292d
https://doi.org/10.1103/physreva.94.052504
https://doi.org/10.1103/physreva.94.052504
Publikováno v:
The Journal of Chemical Physics. 149:014103
The relationship between structure and property is central to chemistry and enables the understanding of chemical phenomena and processes. Need for an efficient conformational sampling of chemical systems arises from the presence of solvents and the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9d43d42e9f8525b5d92532cb3f28c43d
https://doi.org/10.1063/1.5026027
https://doi.org/10.1063/1.5026027
A resolution of identity approach to explicitly correlated congruent transformed Hamiltonian (CTH) is presented. One of the principle challenges associated with the congruent transformation of the many-electron Hamiltonian is the generation of three,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9bdc679d84ec57f5b9967ad60513059a
http://arxiv.org/abs/1306.2446
http://arxiv.org/abs/1306.2446
