Accurate Condensed-Phase Quantum Chemistry  book cover
1st Edition

Accurate Condensed-Phase Quantum Chemistry

ISBN 9781138374140
Published September 10, 2018 by CRC Press
220 Pages - 43 B/W Illustrations

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Book Description

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.

Accurate Condensed-Phase Quantum Chemistry addresses these new methods and the problems to which they can be applied. The book begins with an overview of periodic treatments of electron correlation, with an emphasis on the algorithmic features responsible for their computational efficiency. The first section of the book:

  • Describes the Laplace-transform approach to periodic second-order perturbation theory (MP2)
  • Examines local and density fitted schemes for MP2 in crystalline systems
  • Presents test calculations for a variety of systems with small and medium-sized unit cells

The next section focuses on methods based on treatment of the periodic solid in terms of fragments. This part of the book:

  • Explores the incremental many-body scheme for electron correlation in solids, and describes progress towards metals and molecules on surfaces
  • Describes the hierarchical method as an alternative fragment-based approach to electron correlation in crystalline solids, using conventional molecular electronic structure methods
  • Examines electrostatically embedded many-body expansion for large systems, with an emphasis on molecular clusters and molecular liquids
  • Explores delocalized and localized orbital approaches to the electronic structures of periodic and non-periodic solids

Lastly, the book describes a practical method by which conventional molecular electronic structure theory can be applied to molecular liquids and solids. Along with the methodology, it presents results on small to medium water clusters as well as on liquid water.

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

Implementation details
RI basis extension
Basis pair screening
Distance screening
Laplace quadratures
Relation between quadrature points
Transformation and contraction algorithms
Lattice summations
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
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
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

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

Localized orbital approach

Ab-initio Monte-Carlo simulations of liquid water
Darragh P. O’Neill, Neil L. Allan and Frederick R. Manby

Many-body expansion
Spatial partitioning of interactions
Quantum-mechanical description of interactions
Classical description of interactions
Self-consistent induction calculations
Periodic-boundary conditions
Two-body interactions
Three-body interactions
Water clusters
Liquid water

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Frederick R. Manby is a Reader in the Centre for Computational Chemistry in the School of Chemistry at the University of Bristol, and was previously a Royal Society University Research Fellow. His research has focused on two main areas: first, on the development of efficient and accurate electronic structure methods for large molecules. Second, he has worked on the accurate treatment of condensed-phase systems, including electron correlation in crystalline solids, and on the application of wavefunction-based electronic structure theories to molecular liquids, particularly water. Dr. Manby was awarded the Annual Medal of the International Academy of Quantum Molecular Sciences (2007) and the Marlow Medal of the Royal Society of Chemistry (2006) in recognition of his research on molecular electronic structure theory.