| Description |
1 online resource (xvii, 202 pages) : illustrations |
| Series |
Computation in chemistry |
|
Computation in chemistry.
|
| Contents |
Laplace transform second-order Møller-Plesset methods in the atomic orbital basis for periodic systems ; Artur F. Izmaylov and Gustavo E |
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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, |
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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 |
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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 |
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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 |
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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 |
| 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 |
| Bibliography |
Includes bibliographical references and index |
| Notes |
Print version record |
| Subject |
Quantum chemistry.
|
|
Condensed matter.
|
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SCIENCE -- Chemistry -- Physical & Theoretical.
|
|
Condensed matter
|
|
Quantum chemistry
|
| Form |
Electronic book
|
| Author |
Manby, Frederick R
|
| ISBN |
9781439808375 |
|
1439808376 |
|
