scholarly journals Correlation Energy Extrapolation by Many-Body Expansion

2017 ◽  
Vol 121 (4) ◽  
pp. 836-844 ◽  
Author(s):  
Jeffery S. Boschen ◽  
Daniel Theis ◽  
Klaus Ruedenberg ◽  
Theresa L. Windus
Keyword(s):  
Correlation Energy ◽  
Many Body ◽  
Energy Extrapolation

scholarly journals THE METHOD OF INCREMENTS — A WAVEFUNCTION-BASED AB-INITIO CORRELATION METHOD FOR SOLIDS

2007 ◽  
Vol 21 (13n14) ◽  
pp. 2204-2214 ◽  
Author(s):  
BEATE PAULUS
Keyword(s):  
Experimental Data ◽  
Ab Initio ◽  
Ground State ◽  
Infinite System ◽  
Correlation Energy ◽  
Correlation Method ◽  
Many Body ◽  
Hartree Fock ◽  
The Many ◽  
Good Agreement

The method of increments is a wavefunction-based ab initio correlation method for solids, which explicitly calculates the many-body wavefunction of the system. After a Hartree-Fock treatment of the infinite system the correlation energy of the solid is expanded in terms of localised orbitals or of a group of localised orbitals. The method of increments has been applied to a great variety of materials with a band gap, but in this paper the extension to metals is described. The application to solid mercury is presented, where we achieve very good agreement of the calculated ground-state properties with the experimental data.

A LCAO-OO Approach to the Calculation of Electronic Properties of Materials

1997 ◽  
Vol 491 ◽  
Author(s):  
P. Pou ◽  
R. Perez ◽  
J. Ortega ◽  
F. Flores
Keyword(s):  
Electronic Properties ◽  
Correlation Energy ◽  
Many Body ◽  
New Approach ◽  
Exchange Correlation ◽  
Orbital Basis ◽  
Properties Of Materials ◽  
Many Body Effects ◽  
Simple Molecules

ABSTRACTWe present a selfconsistent LCAO approach for describing the electronic properties of materials. This method introduces many-body effects by means of a new approach, whereby a local orbital potential is defined by calculating the exchange-correlation energy as a function of the different orbital occupancies. A LCAO-pseudopotential is also introduced, keeping all the calculations within the context of the local orbital basis. We have applied the method to the calculation of simple molecules and crystals, in both cases we find results that confirm the validity of our approach.

The description of collective motions in terms of many-body perturbation theory III. The extension of the theory to the non-uniform gas

1958 ◽  
Vol 244 (1237) ◽  
pp. 199-211 ◽  
Keyword(s):  
Correlation Energy ◽  
Electron Gas ◽  
Approximate Expression ◽  
Many Body ◽  
Local Field Correction ◽  
Consistent Field ◽  
Homogeneous Integral Equation ◽  
Collective Motions ◽  
Self Consistent Field ◽  
Many Body Perturbation Theory

The theory previously developed and applied to calculate the correlation energy of a free-electron gas is extended in this paper to calculate the energy of an electron gas in a potential field. Two new features arise: (i) the introduction of a self-consistent field which is a generalization of the ordinary Hartree field; (ii) the occurrence of ‘local field correction’ effects. It is shown that the energy of the gas can be expressed in terms of the eigenvalues of a certain homogeneous integral equation and a stationary principle for these eigenvalues is given. The theory is applied to crystals and an approximate expression for the correlation energy of a metal is derived neglecting Lorentz-Lorenz corrections effects.

Sign in / Sign up

Export Citation Format

Share Document