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Journal ArticleDOI

Beyond the random-phase approximation: A new approximation scheme for the polarization propagator

Jochen Schirmer
- 01 Nov 1982 - 
- Vol. 26, Iss: 5, pp 2395-2416
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TLDR
In this article, a new approach to the polarization propagator for finite Fermi systems is presented, which makes explicit use of the diagrammatic perturbation expansion for the polarization, and reformulates the exact summation in terms of a simple algebraic scheme referred to as the algebraic diagrammatic construction (ADC).
Abstract
Within the framework of the many-body Green's-function method we present a new approach to the polarization propagator for finite Fermi systems. This approach makes explicit use of the diagrammatic perturbation expansion for the polarization propagator, and reformulates the exact summation in terms of a simple algebraic scheme, referred to as the algebraic diagrammatic construction (ADC). The ADC defines in a natural way a set of approximation schemes ($n$th-order ADC schemes) which represent infinite partial summations exact up to $n$th order of perturbation theory. In contrast to the random-phase-approximation (RPA)-like schemes, the corresponding mathematical procedures are essentially Hermitian eigenvalue problems in limited configuration spaces of unperturbed excited configurations. Explicit equations for the first- and second-order ADC schemes are derived. These schemes are thoroughly discussed and compared with the Tamm-Dancoff approximation and RPA schemes.

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Journal ArticleDOI

Molpro: a general-purpose quantum chemistry program package

TL;DR: Molpro (available at http://www.molpro.net) is a general-purpose quantum chemical program as discussed by the authors, which uses local approximations combined with explicit correlation treatments, highly accurate coupled-cluster calculations are now possible for molecules with up to approximately 100 atoms.
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Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Yihan Shao, +156 more
- 17 Jan 2015 - 
TL;DR: A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided in this paper, covering approximately the last seven years, including developments in density functional theory and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces.
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