Accurate condensed-phase quantum chemistry / edited by Frederick R. Manby.

Format:

Book

Contributor:

Manby, Frederick R.

Series:

Computation in chemistry.

Computation in chemistry

Language:

English

Subjects (All):

Quantum chemistry.

Condensed matter.

Physical Description:

1 online resource (214 p.)

Edition:

1st ed.

Place of Publication:

Boca Raton : Taylor & Francis, 2010.

Language Note:

English

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

Contents:

Front cover; Contents; Series Preface; Preface; Editor; Contributors; chapter one. Laplace transform second-order Møller-Plesset methods in the atomic orbital basis for periodic systems; chapter two. Density fitting for correlated calculations in periodic systems; chapter three. The method of increments-a wavefunction-based correlation method for extended systems; chapter four. The hierarchical scheme for electron correlation in crystalline solids; chapter five. Electrostatically embedded many-body expansion for large systems

chapter six. Electron correlation in solids: Delocalized and localized orbital approacheschapter seven. Ab initio Monte Carlo simulations of liquid water; Back cover

Notes:

Description based upon print version of record.

Includes bibliographical references and index.

Description based on metadata supplied by the publisher and other sources.

ISBN:

9781040204887

1040204880

9780429134241

042913424X

9781439808375

1439808376

OCLC:

667286577