Opis: Accurate Condensed-Phase Quantum Chemistry - F Manby

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 goal. This book addresses these new methods and the problems to which they can be applied.Laplace transform second-order Moller-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 Schutz, 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 Keceli, 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

Szczegóły: Accurate Condensed-Phase Quantum Chemistry - F Manby

Tytuł: Accurate Condensed-Phase Quantum Chemistry
Autor: F Manby
Producent: CRC Press Inc.
ISBN: 9781439808368
Rok produkcji: 2010
Ilość stron: 220
Oprawa: Twarda
Waga: 1 kg

Recenzje: Accurate Condensed-Phase Quantum Chemistry - F Manby