Journal ArticleDOI
Quantum chemistry by random walk. H 2P, H+3D3h1A′1, H23Σ+u, H41Σ+g, Be 1S
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In this paper, the random-walk method of solving the Schrodinger equation for molecular wavefunctions is extended to incorporate the effects of electron spin in several one-to-four-electron systems.Abstract:
The random‐walk method of solving the Schrodinger equation for molecular wavefunctions is extended to incorporate the effects of electron spin in several one‐ to four‐electron systems. Improved calculation procedures reduce computation requirements for high accuracy by a factor of about 10. Results are given for the systems H 2P, H+3 D3h 1A′1, H2 3Σ+u, linear equidistant H4 1Σ+g, and Be 1S.read more
Citations
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Fixed-node quantum Monte Carlo for molecules
Peter Reynolds,Peter Reynolds,David M. Ceperley,David M. Ceperley,Berni J. Alder,William A. Lester +5 more
TL;DR: In this article, the ground state energies of H2, LiH, Li2, and H2O are calculated by a fixed-node quantum Monte Carlo method, which is presented in detail.
Journal ArticleDOI
A diffusion Monte Carlo algorithm with very small time-step errors
TL;DR: In this article, the authors proposed modifications to the simple diffusion Monte Carlo algorithm that greatly reduce the time step error and achieved a time-step error smaller by a factor of 70 to 300 in the energy of Be, Li2 and Ne.
Journal ArticleDOI
Explicitly correlated electrons in molecules.
TL;DR: Explicitly Correlated Electrons in Molecules Christof Hattig, Wim Klopper,* Andreas K€ohn, and David P. Tew Lehrstuhl.
Journal ArticleDOI
Continuum variational and diffusion quantum Monte Carlo calculations.
TL;DR: In this paper, the authors describe the methodology of continuum variational and diffusion quantum Monte Carlo calculations, which are based on many-body wavefunctions and are capable of achieving very high accuracy.
Journal ArticleDOI
Quantum monte carlo.
David M. Ceperley,Berni J. Alder +1 more
TL;DR: An outline of a random walk computational method for solving the Schr�dinger equation for many interacting particles is given, together with a survey of results achieved so far and of applications that remain to be explored.
References
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Journal ArticleDOI
The Theory of Complex Spectra
TL;DR: In this article, the authors derived Hund's scheme for multiplet classification directly from theory and compared it with the results obtained experimentally in some typical examples, and found that the present theory leads to the same results as the rule when it is obeyed experimentally, but many cases which were exceptions to that rule are in agreement with the theory.
Journal ArticleDOI
A random‐walk simulation of the Schrödinger equation: H+3
TL;DR: In this article, a simple random walk method for obtaining ab initio solutions of the Schrodinger equation is examined in its application to the case of the molecular ion H+3 in the equilateral triangle configuration with side length R=1.66 bohr.
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On the Theory of quantum mechanics
TL;DR: In this article, it was shown that there is no set of uniformising variables for a system containing more than one electron, so that the theory cannot progress very far on these lines.