Recent Advances In Quantum Monte Carlo Methods Part Ii

This invaluable book consists of 16 chapters written by some of the most notable researchers in the field of quantum Monte Carlo, highlighting the advances made since Lester Jr.'s 1997 monograph with the same title. It may be regarded as the proceedings of the Symposium on Advances in Quantum Monte Carlo Methods held during the Pacifichem meeting in December 2000, but the contributions go beyond what was presented there. Contents:Theory/Algorithm DevelopmentProperties of Ground State Atoms and MoleculesExcited Electronic StatesLarge Systems and ClustersCondensed Matter Readership: Graduate students and researchers in theoretical chemistry, computational physics, theoretical condensed matter physics, applied physics and applied mathematics. Keywords:

This book consist of 16 chapters written by some of the most notable researchers in the field of quantum Monte Carlo, highlighting the advances made since Lester Iris 1997 monograph with the same title. It may be regarded as the proceedings of the Symposium on Advances in Quantum Monte Carlo Methods held during the Pacifichem meeting in December 2000, but the contributions go beyond what was presented there.

The quantum Monte Carlo (QMC) method is gaining interest as a complement to basis set ab initio methods in cases where high accuracy computation of atomic and molecular properties is desired. This volume focuses on recent advances in this area. QMC as used here refers to methods that directly solve the Schrödinger equation, for example, diffusion and Green's function Monte Carlo, as well as variational Monte Carlo. The latter is an approach to computing atomic and molecular properties by the Monte Carlo method that has fundamental similarities to basis set methods with the exception that the limitation to one-particle basis functions to facilitate integral evaluation is avoided. This feature makes possible the consideration of many-body wave functions containing explicitly interparticle distances — a capability common to all variants of QMC.

This book will describe recent advances in Quantum Monte Carlo methods including improvements to existing techniques and developments of new techniques. Advances in Quantum Monte Carlo will also include a complete spectrum of applications.

Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the computational methodology of DFT. This Part II expands on the methodology and applications of DFT. Some of the chapters report on the latest developments (since the publication of Part I in 1995), while others extend the applications to wider range of molecules and their environments. Together, this and other recent review volumes on DFT show that DFT provides an efficient and accurate alternative to traditional quantum chemical methods. Such demonstration should hopefully stimulate frutiful developments in formal theory, better exchange-correlation functionals, and linear scaling methodology. Contents:On the Calculation of Energies and Optimised Geometries from Exchange-Correlation Potentials (D J Tozer & N C Handy)A Grid-Free Implementation of Density Functional Theory (J E Almlöf & Y C Zheng)Continuum Dielectric Models for the Solvent and Density Functional Theory: The State-of-the-Art (G D Luca et al.)On the Calculation of Multiplets (C A Daul et al.)Structural and Dynamical Features of Hydrogen Bonds from Conventional and Hybrid Density Functional Methods (C Adamo & V Barone)Chemistry by Density Functional Theory (C W Bauschlicher, Jr. et al.)The Self-Interaction Corrected Local Density Approximation Method (M A Whitehead)Index Readership: Researchers and graduate students in computational chemistry and computational physics. keywords:

Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the computational methodology of DFT. This volume contains ten contributions from active workers in DFT, covering topics from basic principles to methodology to applications. In the Foreword, Prof Walter Kohn gives his perspective on the recent advances in DFT. Because DFT is being developed in so many different directions, no single volume can provide a complete review of DFT. However, this volume will help both beginners and experimentalists to read the growing DFT literature more easily. Contents:Foreword (W Kohn)Exact Relations for the Electron Density and Energy Functionals (Á Nagy)Correlation in Molecules (S Suba & M A Whitehead)Reinterpretation of Electron Correlations within Density Functional Theory: Hartree, Local Density and Gradient Expansion Approximations via the Work Formalism of Electronic Structure (V Sahni)Beyond the Kohn–Sham Determinant (A Savin)Time-Dependent Density Functional Response Theory for Molecules (M E Casida)Evaluation and Application of Corrected Effective Medium Methods (A E DePristo)Infrared Spectra of Binding Energies of Transition Metal–Monoligand Complexes (R Fournier & I Pápai)Structure, Magnetic Properties and Reactivities of Open-Shell Species from Density Functional and Self-Consistent Hybrid Methods (V Barone)Gaussian Density Functional Method: An Alternative Tool for the Prediction of Physico-Chemical Properties (N Russo et al.)The Electron Density as Calculated from Density Functional Theory (R J Boyd et al.) Readership: Researchers and graduate students in computational chemistry and computational physics. keywords:Density-Functional;DFT;Quantum Chemistry;Computational Chemistry;Kohn-Sham;Electron Density;Continuum Dielectric;Self-Interaction;Exchange-Correlation;Time-Dependent Response “… very useful when quantum chemists use the density functional method.” Suehiro Iwata Okazaki National Research Institute, Japan “Overall, the quality of the chapters is very high … it will help both beginners and experimentalists (as well as DFT experts) to read the growing DFT literature more easily.” Theoretical Chemistry Accounts “… this volume will help both beginners and experimentalists to read the growing DFT literature more easily.” Mathematics Abstracts

In the last few years, much attention has been given by theoretical chemists to the development of more accurate model functionals and faster computational techniques including excited electronic states. The 8th International Conference on the Applications of Density Functional Theory to Chemistry and Physics, held in Rome, Italy, on 6-10 September 1999, gathered chemists and physicists to present and discuss state-of-the-art methodological developments and applications of density functional theory (DFT) to increasingly complex systems. The scientists shared their knowledge and experience in DFT, enabling them to face the challenges posed by the needs of high level modeling and simulation in their disciplines. The meeting was opened with an exciting lecture delivered by Nobel laureate W Kohn.The growing use of DFT in studying organic, inorganic and organometallic molecules, clusters and solids provided the basis for the success of the conference, whose main contributions are collected in this invaluable book.