| Description |
1 online resource (vii, 235 pages) : illustrations |
| Series |
Recent advances in computational chemistry ; v. 2 |
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Recent advances in computational chemistry ; v. 2.
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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 |
| Summary |
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 |
| Bibliography |
Includes bibliographical references |
| Notes |
Print version record |
| Subject |
Monte Carlo method.
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Quantum chemistry.
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SCIENCE -- Chemistry -- Physical & Theoretical.
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Monte Carlo method
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Quantum chemistry
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Aufsatzsammlung
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Monte-Carlo-Simulation
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Quantenchemie
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Quantenmechanik
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| Form |
Electronic book
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| Author |
Lester, W. A
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| ISBN |
9789812819710 |
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9812819711 |
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6613948314 |
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9786613948311 |
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1283635852 |
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9781283635851 |
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