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Accurate Condensed-Phase Quantum Chemistry

by Fred Manby(ed.)
Accurate Condensed-Phase Quantum Chemistry by Fred Manby
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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

CRC Press; August 2010
214 pages; ISBN 9781439808375
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Title: Accurate Condensed-Phase Quantum Chemistry
Author: Fred Manby
 
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ISBNs
1439808376
9781439808368
9781439808375