On optimizing the treatment of exchange perturbations

A method using the zeroth plus first order wave functions, obtained by optimizing the basic equation used in exchange perturbation treatments, is utilized in an attempt to determine the exact energy and wave function in the exchange process. Attempts to determine the first order perturbation solution by optimizing the sum of the first and second order energies were unsuccessful

The resolution of a perturbed wave function into its symmetry components

Resolving perturbed wave functions into unperturbed Hamiltonian

Diuretics in Cardiac Disease: A General Review

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An Appraisal of FOPIM Fast-converging Perturbation Method

Appraisal of first order perturbation iteration fast converging metho

New partitioning perturbation theory. 2 - Example of almost degeneracy

Degeneracy applications to partitioning perturbation theory - Part

Iterative solution of perturbation equations

Iterative solution of perturbation equation

Improvement of uncoupled Hartree-Fock expectation values for physical properties

Hartree-Fock calculation method as zero-order approximation for determining atomic and molecular second-order propertie

Hartree-Fock calculations for the ground and first excited states of H2

Hartree-Fock calculation for ground and first excited state of H

Role of the first coordination shell in determining the equilibrium structure and dynamics of simple liquids

The traditional view that the physical properties of a simple liquid are determined primarily by its repulsive forces was recently challenged by Berthier and Tarjus, who showed that in some cases ignoring the attractions leads to large errors in the dynamics [L. Berthier and G. Tarjus, Phys. Rev. Lett. 103, 170601 (2009); J. Chem. Phys. 134, 214503 (2011)]. We present simulations of the standard Lennard-Jones liquid at several condensed-fluid state points, including a fairly low density state and a very high density state, as well as simulations of the Kob-Andersen binary Lennard-Jones mixture at several temperatures. By varying the range of the forces, results for the thermodynamics, dynamics, and structure show that the determining factor for getting the correct statics and dynamics is not whether or not the attractive forces {\it per se} are included in the simulations. What matters is whether or not interactions are included from all particles within the first coordination shell (FCS) - the attractive forces can thus be ignored, but only at extremely high densities. The recognition of the importance of a local shell in condensed fluids goes back to van der Waals; our results confirm this idea and thereby the basic picture of the old hole- and cell theories for simple condensed fluids