Project info for QuantuMagic

Share This Created 15 May 2000 at 21:22 UTC by Aspuru.



QuantuMagiC is a FORTRAN program based upon the quantum Monte Carlo (QMC) method for solving the electronic, non-relativistic, clamped-nuclei Schrödinger equation. The current version performs variational Monte Carlo (VMC) and fixed-node diffusion Monte Carlo (DMC) computations of the energy and other properties of atoms and molecules. Version 7.7 can perform both all-electron and effective-core potential calculations. Before using this program I suggest you read as many of the following as possible: 1. P. J. Reynolds, D. M. Ceperley, B. J. Alder, and W. A. Lester, Jr., ``Diffusion Monte Carlo for Atoms and Molecules,'' J. Chem. Phys. 77, 5593-5603 (1982). 2. W. A. Lester, Jr. and B. L. Hammond, ``Fixed Node Quantum Monte Carlo for Molecules,'' Annu. Rev. Phys. Chem. 41, 283-311 (1990). 3. B. H. Wells, ``Green's function Monte Carlo,'' in Methods in Computational Chemistry 1, 311-50 (1987). 4. M. H. Kalos and P. A. Whitlock, Monte Carlo Methods, Vol. 1: Basics. Wiley. 5. B. L. Hammond, W. A. Lester, Jr., P. J. Reynolds, Monte Carlo Methods in ab initio Electronic Structure Theory. World Scientific Press, 1994 (ISBN 981-02-0322-5).

License: Modified BSD / Elsevier-Like

This project has the following developers:

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