Recent advances in quantum Monte Carlo methods . Part II / / edited by William A. Lester, Jr., Stuart M. Rothstein, Shigenori Tanaka

• Pubblicazione: Singapore ; ; River Edge, NJ, : World Scientific, 2002
• Edizione: 1st ed.
• Descrizione fisica: 1 online resource (329 p.)
• Disciplina: 519.282
• Soggetto topico: Monte Carlo method; Quantum chemistry
• Altri autori: LesterWilliam A., Jr., <1937-> RothsteinStuart M TanakaShigenori
• Note generali: Description based upon print version of record.
• Nota di bibliografia: Includes bibliographical references and index.
• Nota di contenuto: PREFACE; INTRODUCTION; CONTENTS; Theory/Algorithm Development; WHAT DO WE KNOW ABOUT WAVE FUNCTION NODES?; 1 Introduction; 1.1 Nodes and the Sign Problem; 1.2 The Plan of Attack; 1.3 The Helium Triplet; 1.4 Nodal Conjectures; 2 Lithium Atom Ground State; 3 Beryllium Atom; 3.1 Numerical Arguments and Mathematica® Cross-Sections; 3.2 Proof That Four-Electron 'S Atomic Ground States Have Only Two Nodal Regions; 4 Conclusions; 5 References; INTERATOMIC FORCES AND CORRELATED SAMPLING IN QUANTUM MONTE CARLO; 1 Introduction; 2 Correlated sampling in variational Monte Carlo ; 2.1 Space-warp coordinate transformation3 Correlated sampling in diffusion Monte Carlo; 3.1 An impractical route to DMC correlated sampling; 3.2 Our accurate and efficient algorithm; 4 Secondary geometry wave functions; 5 Results; 6 Comparison to variance-reduced Hellman-Feynman method; 7 Conclusions; Acknowledgments; References; IMPROVED SCALING IN DIFFUSION QUANTUM MONTE CARLO WITH LOCALIZED MOLECULAR ORBITALS; 1 Introduction; 2 The Diffusion Quantum Monte Carlo Method; 3 Scaling of the Algorithm; 4 Test Calculations for Linear Hydrocarbons; 5 Conclusion; Acknowledgments; References ; A REMEDY FOR THE NEGATIVE SIGN PROBLEM IN THE AUXILIARY FIELD QUANTUM MONTE CARLO METHOD1 Introduction; 2 The negative sign problem; 3 The adaptive sampling method; 4 Comparisons with other approximations; 5 Results; 6 Summary; Acknowledgments; References; Properties of Ground State Atoms and Molecules; THE BERYLLIUM ATOM REVISITED; 1 Introduction; 2 Wavefunction Forms; 3 Properties; 4 Conclusions; 5 Acknowledgments; References; QUANTUM MONTE CARLO STUDY OF THE STATIC ELECTRICAL PROPERTIES OF H AND He; 1 Introduction; 2 Theory; 2.1 Exact expectation values; 2.2 Electrical properties ; 2.3 Quantum Monte Carlo estimates3 Technical details; 3.1 Trial functions; 3.2 Design of the simulation; 3.3 Truncations; 4 Discussion and conclusions; Acknowledgments; Appendix 1; Appendix 2; References; AB INITIO APPROACH TO VIBRATIONAL PROPERTIES AND QUANTUM DYNAMICS OF MOLECULES; 1 Introduction; 2 Variational Quantum Monte Carlo Approach to Molecular Structures and Dynamics; 3 Nuclear Quantum Effects; 4 Concluding Remarks; Acknowledgments; References; Excited Electronic States ; EFFICIENT IMPLEMENTATION OF THE PROJECTION OPERATOR IMAGINARY TIME SPECTRAL EVOLUTION (POITSE) METHOD FOR EXCITED STATES1 Introduction; 2 Computational Methodology; 2.1 Theory; 3 Examples; 3.1 NH3 Inversion; 3.2 4He-Benzene Dimer; 4 Conclusion; Acknowledgments; References; Trial function optimization for excited states of van der Waals clusters; 1 Introduction; 2 One state; 3 Several states; 4 Elementary basis functions; 5 Reduction of variational errors; 6 Results; 7 Discussion; Acknowledgments; References; Quantum Monte Carlo Calculations for Excited Electronic States; 1 Introduction ; 2 VMC and DMC for Excited States
• Sommario/riassunto: 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.
• Titolo autorizzato: Recent advances in quantum Monte Carlo methods
• ISBN: 9786611928339; 9781281928337; 128192833X; 9789812775696; 9812775692
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Lingua di pubblicazione: Inglese
• Record Nr.: 9910963979903321
• Lo trovi qui: Univ. Federico II
• Serie: Recent advances in computational chemistry ; ; 2.