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
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Consistent generalization of the Møller-Plesset partitioning to open-shell and multiconfigurational SCF reference states in many-body perturbation theory
TL;DR: The Moller-Plesset partitioning of the many-electron Hamiltonian is generalized for arbitrary open-shell and multiconfigurational SCF reference states.
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Conformational Disorder and Ultrafast Exciton Relaxation in PPV-family Conjugated Polymers
Tieneke E. Dykstra,Emmanuelle Hennebicq,David Beljonne,Johannes Gierschner,Johannes Gierschner,Gil C. Claudio,Eric R. Bittner,Jasper Knoester,Gregory D. Scholes +8 more
TL;DR: The calculations reported here indicate that for conjugated polymers like those in the PPV family, these conformational subunits electronically couple to neighboring subunits, forming subtly delocalized collective states of nanoscale excitons that determine the polymer optical properties.
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Theoretical Study of Strong Hydrogen Bonds between Neutral Molecules: The Case of Amine Oxides and Phosphine Oxides as Hydrogen Bond Acceptors
Ibon Alkorta,José Elguero +1 more
TL;DR: In this article, a theoretical study of the ability of amine oxides and phosphine oxide as hydrogen bond acceptors has been carried out using ammonium oxide, trimethylamine oxide, and PHO as model systems.
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Neural Network Potential Energy Surfaces for Small Molecules and Reactions
Sergei Manzhos,Tucker Carrington +1 more
TL;DR: This work considers NN-based approaches to build PESs in the sums-of-product form important for quantum dynamics, ways to treat symmetry, and issues related to sampling data distributions and the relation between PES errors and errors in observables.