Note on an Approximation Treatment for Many-Electron Systems
Chr. Møller,Milton S. Plesset +1 more
TLDR
In this article, a perturbation theory for treating a system of n electrons in which the Hartree-Fock solution appears as the zero-order approximation was developed, and it was shown by this development that the first order correction for the energy and the charge density of the system is zero.Abstract:
A perturbation theory is developed for treating a system of n electrons in which the Hartree-Fock solution appears as the zero-order approximation. It is shown by this development that the first order correction for the energy and the charge density of the system is zero. The expression for the second-order correction for the energy greatly simplifies because of the special property of the zero-order solution. It is pointed out that the development of the higher approximation involves only calculations based on a definite one-body problem.read more
Citations
More filters
Journal ArticleDOI
Density functional theory: Foundations reviewed
TL;DR: In this paper, a broad range of issues lying at the foundations of Density Functional Theory, DFT, are reviewed, and the possibility of improving DFT functionals by applying in a systematic way the N -representability conditions on the second-order reduced density matrix (2-RDM) has been discussed.
Journal ArticleDOI
Quantum orbital-optimized unitary coupled cluster methods in the strongly correlated regime: Can quantum algorithms outperform their classical equivalents?
Igor Sokolov,Panagiotis Kl. Barkoutsos,Pauline J. Ollitrault,Donny Greenberg,Julia E. Rice,Marco Pistoia,Ivano Tavernelli +6 more
TL;DR: In this article, singlet and pair q-UCCD approaches combined with orbital optimization have been investigated for the solution of challenging electronic structure problems in quantum chemistry, such as H4, H2O, and N2 molecules, and the one-dimensional periodic Fermi-Hubbard chain.
Journal ArticleDOI
Computational modelling of oxygenation processes in enzymes and biomimetic model complexes
TL;DR: This review summary and highlight advances in computational methodology and its application to enzymatic and biomimetic model complexes emphasize on topical and state-of-the-art methodologies that are able to either reproduce experimental findings or make predictions of short-lived intermediates and fast reaction processes in nature.
Journal ArticleDOI
Optimized coordinates for anharmonic vibrational structure theories.
TL;DR: It is shown that the degree of coupling in the potential for ethylene is reduced effectively from four modes to three modes by the transformation from the normal to optimized coordinates, which enhances the accuracy of oc-VCI with low-rank excitations.
Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si)
TL;DR: In this paper, a set of consistent benchmark potential energy surfaces (PESes) for the two archetypal nucleophilic substitution reactions of the chloride anion at carbon in chloromethane (S(N)2@C) and at silicon in silicon in chlorosilane (Si) 2@Si were obtained using a hierarchical series of ab initio methods.