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Note on an Approximation Treatment for Many-Electron Systems

Chr. Møller, +1 more
- 01 Oct 1934 - 
- Vol. 46, Iss: 7, pp 618-622
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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.

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Theoretical Analysis of the Smallest Carbon Cluster Containing a Planar Tetracoordinate Carbon

TL;DR: The theoretical analysis suggests that the lithium salt, C5Li2, is the most plausible candidate for experimental detection and the magnetic properties show that the C5(2-) derivatives are strongly diatropic and have a remarkable transferability of structural and electronic features from the anion to the salts.
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Convergence of many-body wave-function expansions using a plane-wave basis: From homogeneous electron gas to solid state systems

TL;DR: In this article, the authors investigated the convergence of the correlation energy to the complete-basis-set (CBS) limit in methods utilizing plane-wave wave-function expansions and proposed several alternatives based on the momentum transfer vector, which greatly improved the rate of convergence.
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Borylene Complexes (BH)L2 and Nitrogen Cation Complexes (N+)L2: Isoelectronic Homologues of Carbones CL2

TL;DR: The analysis of the bonding situation reveals that (BH)-L(2) bonding comes mainly from the orbital interactions which has three major contributions, that is, the donation from the symmetric and antisymmetric combination of the ligand lone-pair orbitals into the vacant MOs of BH L→(BH)←L and the L←( BH)→L π backdonation from the boron lone- Pair orbital.
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Computational methods to calculate accurate activation and reaction energies of 1,3-dipolar cycloadditions of 24 1,3-dipoles.

TL;DR: Theoretical calculations were performed on the 1, 3-dipolar cycloaddition reactions of 24 1,3-dipoles with ethylene and acetylene to determine an accurate method that is practical for large systems and assess their accuracies.
Journal ArticleDOI

Electron Correlation in the Condensed Phase from a Resolution of Identity Approach Based on the Gaussian and Plane Waves Scheme.

TL;DR: A novel algorithm based on a hybrid Gaussian and Plane Waves approach with the resolution-of-identity (RI) approximation is developed for MP2, scaled opposite-spin MP2 (SOS-MP2), and direct-RPA (dRPA) correlation energies of finite and extended system.
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