Accurate Condensed-Phase Quantum Chemistry: 1st Edition (Paperback) book cover

Accurate Condensed-Phase Quantum Chemistry

1st Edition

Edited by Fred Manby

CRC Press

220 pages | 43 B/W Illus.

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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

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

About the Editor

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.

About the Series

Computation in Chemistry

Learn more…

Subject Categories

BISAC Subject Codes/Headings:
SCI013050
SCIENCE / Chemistry / Physical & Theoretical
SCI040000
SCIENCE / Mathematical Physics
SCI077000
SCIENCE / Solid State Physics