Recent advances in quantum Monte Carlo methods /:
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...
Gespeichert in:
| Weitere Verfasser: | |
|---|---|
| Format: | Elektronisch E-Book |
| Sprache: | English |
| Veröffentlicht: |
Singapore ; River Edge, NJ :
World Scientific,
©1997.
|
| Schriftenreihe: | Recent advances in computational chemistry ;
v. 2. |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Zusammenfassung: | 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. |
| Beschreibung: | 1 online resource (vii, 235 pages) : illustrations |
| Bibliographie: | Includes bibliographical references. |
| ISBN: | 9789812819710 9812819711 6613948314 9786613948311 1283635852 9781283635851 |
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| 520 | |a 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. | ||
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| 504 | |a Includes bibliographical references. | ||
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| contents | 1. Analytical wavefunctions from quantum Monte Carlo simulations / D. Bressannini [and others] -- 2. Quantum Monte Carlo: Direct determination of the difference between true and trial wavefunctions / J.B. Anderson, A. Luechow, and M. Mella -- 3. Atomic calculations using variational Monte Carlo / S.A. Alexander and R.L. Coldwell -- 4. Recent progress in QMC simulations of systems with multiple time scales: Hybrid nonadiabatic QMC / D. Bressannini and P.J. Reynolds -- 5. Quantum Monte Carlo calculations with multi-reference trial wave functions / H.-J. Flad, M. Caffarel, and A. Savin -- 6. Quantum Monte Carlo calculation of atoms and molecules / K. Iguchi -- 7. Quantum Monte Carlo with pseudopotentiais for electronic structure of atoms and molecules / C.W. Greeff, W.A. Lester, Jr., and B.L. Hammond -- 8. Quantum Monte Carlo study of Si and C molecular systems / L. Mitas and J.C. Grossman -- 9. Positrons: A challenge and opportunity for QMC / D.M. Schrader -- 10. All-electron Monte Carlo calculations of heavy atom systems / S.M. Rothstein -- 11. Quantum Monte Carlo method with model potentials / T. Yoshida -- 12. Monte Carlo optimization of trial wave functions in quantum mechanics and statistical mechanics / M.P. Nightingale and C.J. Umrigar. |
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| illustrated | Illustrated |
| indexdate | 2024-11-27T13:25:00Z |
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| isbn | 9789812819710 9812819711 6613948314 9786613948311 1283635852 9781283635851 |
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| series | Recent advances in computational chemistry ; |
| series2 | Recent advances in computational chemistry ; |
| spelling | Recent advances in quantum Monte Carlo methods / edited by William A. Lester, Jr. Singapore ; River Edge, NJ : World Scientific, ©1997. 1 online resource (vii, 235 pages) : illustrations text txt rdacontent computer c rdamedia online resource cr rdacarrier Recent advances in computational chemistry ; v. 2 Print version record. 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. 1. Analytical wavefunctions from quantum Monte Carlo simulations / D. Bressannini [and others] -- 2. Quantum Monte Carlo: Direct determination of the difference between true and trial wavefunctions / J.B. Anderson, A. Luechow, and M. Mella -- 3. Atomic calculations using variational Monte Carlo / S.A. Alexander and R.L. Coldwell -- 4. Recent progress in QMC simulations of systems with multiple time scales: Hybrid nonadiabatic QMC / D. Bressannini and P.J. Reynolds -- 5. Quantum Monte Carlo calculations with multi-reference trial wave functions / H.-J. Flad, M. Caffarel, and A. Savin -- 6. Quantum Monte Carlo calculation of atoms and molecules / K. Iguchi -- 7. Quantum Monte Carlo with pseudopotentiais for electronic structure of atoms and molecules / C.W. Greeff, W.A. Lester, Jr., and B.L. Hammond -- 8. Quantum Monte Carlo study of Si and C molecular systems / L. Mitas and J.C. Grossman -- 9. Positrons: A challenge and opportunity for QMC / D.M. Schrader -- 10. All-electron Monte Carlo calculations of heavy atom systems / S.M. Rothstein -- 11. Quantum Monte Carlo method with model potentials / T. Yoshida -- 12. Monte Carlo optimization of trial wave functions in quantum mechanics and statistical mechanics / M.P. Nightingale and C.J. Umrigar. Includes bibliographical references. Monte Carlo method. http://id.loc.gov/authorities/subjects/sh85087032 Quantum chemistry. http://id.loc.gov/authorities/subjects/sh85109456 Méthode de Monte-Carlo. Chimie quantique. SCIENCE Chemistry Physical & Theoretical. bisacsh Monte Carlo method fast Quantum chemistry fast Aufsatzsammlung gnd Monte-Carlo-Simulation gnd http://d-nb.info/gnd/4240945-7 Quantenchemie gnd http://d-nb.info/gnd/4047979-1 Quantenmechanik gnd http://d-nb.info/gnd/4047989-4 Lester, W. A. Print version: Recent advances in quantum Monte Carlo methods. Singapore ; River Edge, NJ : World Scientific, ©1997 9810230095 (OCoLC)154009601 Recent advances in computational chemistry ; v. 2. http://id.loc.gov/authorities/names/n95101491 FWS01 ZDB-4-EBA FWS_PDA_EBA https://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&AN=491527 Volltext |
| spellingShingle | Recent advances in quantum Monte Carlo methods / Recent advances in computational chemistry ; 1. Analytical wavefunctions from quantum Monte Carlo simulations / D. Bressannini [and others] -- 2. Quantum Monte Carlo: Direct determination of the difference between true and trial wavefunctions / J.B. Anderson, A. Luechow, and M. Mella -- 3. Atomic calculations using variational Monte Carlo / S.A. Alexander and R.L. Coldwell -- 4. Recent progress in QMC simulations of systems with multiple time scales: Hybrid nonadiabatic QMC / D. Bressannini and P.J. Reynolds -- 5. Quantum Monte Carlo calculations with multi-reference trial wave functions / H.-J. Flad, M. Caffarel, and A. Savin -- 6. Quantum Monte Carlo calculation of atoms and molecules / K. Iguchi -- 7. Quantum Monte Carlo with pseudopotentiais for electronic structure of atoms and molecules / C.W. Greeff, W.A. Lester, Jr., and B.L. Hammond -- 8. Quantum Monte Carlo study of Si and C molecular systems / L. Mitas and J.C. Grossman -- 9. Positrons: A challenge and opportunity for QMC / D.M. Schrader -- 10. All-electron Monte Carlo calculations of heavy atom systems / S.M. Rothstein -- 11. Quantum Monte Carlo method with model potentials / T. Yoshida -- 12. Monte Carlo optimization of trial wave functions in quantum mechanics and statistical mechanics / M.P. Nightingale and C.J. Umrigar. Monte Carlo method. http://id.loc.gov/authorities/subjects/sh85087032 Quantum chemistry. http://id.loc.gov/authorities/subjects/sh85109456 Méthode de Monte-Carlo. Chimie quantique. SCIENCE Chemistry Physical & Theoretical. bisacsh Monte Carlo method fast Quantum chemistry fast Aufsatzsammlung gnd Monte-Carlo-Simulation gnd http://d-nb.info/gnd/4240945-7 Quantenchemie gnd http://d-nb.info/gnd/4047979-1 Quantenmechanik gnd http://d-nb.info/gnd/4047989-4 |
| subject_GND | http://id.loc.gov/authorities/subjects/sh85087032 http://id.loc.gov/authorities/subjects/sh85109456 http://d-nb.info/gnd/4240945-7 http://d-nb.info/gnd/4047979-1 http://d-nb.info/gnd/4047989-4 |
| title | Recent advances in quantum Monte Carlo methods / |
| title_auth | Recent advances in quantum Monte Carlo methods / |
| title_exact_search | Recent advances in quantum Monte Carlo methods / |
| title_full | Recent advances in quantum Monte Carlo methods / edited by William A. Lester, Jr. |
| title_fullStr | Recent advances in quantum Monte Carlo methods / edited by William A. Lester, Jr. |
| title_full_unstemmed | Recent advances in quantum Monte Carlo methods / edited by William A. Lester, Jr. |
| title_short | Recent advances in quantum Monte Carlo methods / |
| title_sort | recent advances in quantum monte carlo methods |
| topic | Monte Carlo method. http://id.loc.gov/authorities/subjects/sh85087032 Quantum chemistry. http://id.loc.gov/authorities/subjects/sh85109456 Méthode de Monte-Carlo. Chimie quantique. SCIENCE Chemistry Physical & Theoretical. bisacsh Monte Carlo method fast Quantum chemistry fast Aufsatzsammlung gnd Monte-Carlo-Simulation gnd http://d-nb.info/gnd/4240945-7 Quantenchemie gnd http://d-nb.info/gnd/4047979-1 Quantenmechanik gnd http://d-nb.info/gnd/4047989-4 |
| topic_facet | Monte Carlo method. Quantum chemistry. Méthode de Monte-Carlo. Chimie quantique. SCIENCE Chemistry Physical & Theoretical. Monte Carlo method Quantum chemistry Aufsatzsammlung Monte-Carlo-Simulation Quantenchemie Quantenmechanik |
| url | https://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&AN=491527 |
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