Accurate condensed-phase quantum chemistry
The theoretical methods of quantum chemistry have matured to the point that accurate predictions can be made and experiments can be understood for a wide range of important gas-phase phenomena. A large part of this success can be attributed to the maturation of hierarchies of approximation, which allow one to approach very high accuracy, provided that sufficient computational resources are available. Until recently, these hierarchies have not been available in condensed-phase chemistry, but rec…
Read More ↓Title Statements
- Full title :Accurate condensed-phase quantum chemistry / edited by Frederick R. Manby.
Summary
The theoretical methods of quantum chemistry have matured to the point that accurate predictions can be made and experiments can be understood for a wide range of important gas-phase phenomena. A large part of this success can be attributed to the maturation of hierarchies of approximation, which allow one to approach very high accuracy, provided that sufficient computational resources are available. Until recently, these hierarchies have not been available in condensed-phase chemistry, but recent advances in the field have now led to a group of methods that are capable of reaching this goa.
Read More ↓Edition Statements
- Publication Date:©2011.
Publication Statements
- Publisher(s):CRC Press
- Place of Publication:Boca Raton, FL
- Language:eng
- Publication Date:©2011.
The Physical Object
- Description:1 online resource (xvii, 202 pages) : : illustrations
Edition Identifiers
- ISBN:9781439808375, 1439808376
- oclc:ocn667286577
- 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; Exte…
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