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 al...
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| Format: | Electronic eBook |
| Language: | English |
| Published: |
Boca Raton, FL :
CRC Press,
2011
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| Series: | Computation in chemistry.
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| Subjects: | |
| Local Note: | ProQuest Ebook Central |
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; Application to systems with a band gap; Application to group 2 and 12 metals; Application to adsorption on CeO2 and graphene; ; ; The hierarchical scheme for electron correlation in crystalline.
- Solids; Stephen Nola, Peter Bygrave, Neil L. Allan, Michael J. Gillan, Simon Binnie, and Frederick R. Manby; ; Overview of results; Properties of crystalline lithium hydride; Surface (001) energy of LiH; Lithium fluoride; Neon; Calibration of other methods; ; Electrostatically embedded many-body expansion for large systems; Erin Dahlke Speetzen, Hannah R. Leverentz, Hai Lin, and Donald G.
- Truhlar; ; Many-body methods; Electrostatically embedded many-body methods; EE-MB; EE-MB-CE ; Performance; Cost; Use in simulations; Routes for extending EE-MB to the bulk; Monte carlo simulations; Molecular dynamics; ; Electron correlation in solids: delocalized and localized orbital approaches; So Hirata, Olaseni Sode, Murat Keçeli, and Tomomi Shimazaki; ; Delocalized orbital approach; Methods; Applications ; Localized orbital approach; Methods; Applications; ; ; Ab-initio Monte-Carlo simulations of liquid water; Darragh P. O'Neill, Neil L. Allan and Frederick R.
- Manby; ; Theory; Many-body expansion; Spatial partitioning of interactions; Quantum-mechanical description of interactions; Classical description of interactions; Self-consistent induction calculations; Damping; Periodic-boundary conditions; Examples; Two-body interactions; Three-body interactions; Water clusters; Liquid water.
