Accurate condensed-phase quantum chemistry

Accurate condensed-phase quantum chemistry

by Manby, Frederick R.

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Title Statements

  • Full title :Accurate condensed-phase quantum chemistry / ed. by Frederick R. Manby

Edition Statements

  • Publication Date:2011

Publication Statements

  • Publisher(s):CRC Press
  • Place of Publication:Boca Raton
  • Language:eng
  • Publication Date:2011

The Physical Object

  • Description:xvii, 202 s

Edition Identifiers

  • ISBN:9781439808368, 1439808368
  • oclc:ocn761517431
  • LC Classification:QD462
  • Dewey Decimal:541 .28

Table of Contents

Laplace transform second-order Møller-Plesset methods in the atomic orbital basis for periodic systems Artur F. Izmaylov and Gustavo E. Scuseria Method Implementation details RI basis extension Basis pair screening Distance screening Laplace quadratures Relation between quadrature points Transformation and contraction algorithms Lattice summations Symmetry Benchmark calculations RI approximation AO-LT-MP2 applications Density fitting for correlated calculations in periodic systems Martin Schütz, Denis Usvyat, Marco Lorenz, Cesare Pisani, Lorenzo Maschio, Silvia Casassa and Migen Halo DF in molecular LMP2 calculations DF in periodic LMP2 calculations Local direct-space fitting in periodic systems Multipole-corrected-reciprocal fitting Direct-reciprocal-decoupled fitting Test calculations Fitting basis sets General computational parameters DF accuracy criteria Adjustment of DF parameters Performance of the Three DF Schemes Sodalite: a benchmark calculation The method of increments -- a wavefunction-based correlation method for extended systems Beate Paulus and Hermann Stoll The method of increments General ideas Extension to metals Extension to surface adsorption Applications Applic…

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Subjects

Chimie quantique Condensed matter Matière condensée Quantum chemistry

Writers

Manby, Frederick R.

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