Divergence of Many-Body Perturbation Theory for Noncovalent Interactions of Large Molecules
نویسندگان
چکیده
منابع مشابه
Development of Many-Body Perturbation Theory
The development of standard MBPT for single-reference and multi-reference cases is reviewed, and its extension to the relativistic case in the form of the Dirac-Coulomb-Breit (DCB) approximation is described. The latter scheme is non-covariant, and the recent development of a fully covariant MBPT scheme is discussed. This is based upon a new scheme for quantumelectrodynamical (QED) calculations...
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We show that the existence of algebraic forms of exactly-solvable A−B− C−D and G2, F4 Olshanetsky-Perelomov Hamiltonians allow to develop the algebraic perturbation theory, where corrections are computed by pure algebraic means. A classification of perturbations leading to such a perturbation theory based on representation theory of Lie algebras is given. In particular, this scheme admits an ex...
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c 2006 by John von Neumann Institute for Computing Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. To copy otherwise requires prior specific permission by the publisher mentio...
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We summarize the molgw code that implements density-functional theory and many-body perturbation theory in a Gaussian basis set. The code is dedicated to the calculation of the many-body self-energy within the GW approximation and the solution of the Bethe-Salpeter equation. These two types of calculations allow the user to evaluate physical quantities that can be compared to spectroscopic expe...
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The second quantized form of Rayleigh-Schrodinger perturbation theory is symbolically manipulated to derive many-body perturbation theory (MBPT) formulas for particle-hole excited states of closed shell atoms. The analytic results obtained from the symbolic code, written in Mathematica, will be presented for the lowest orders of MBPT. These results compare exactly with the results obtained by h...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2020
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.9b01176