期刊
JOURNAL OF CHEMICAL PHYSICS
卷 144, 期 19, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4948778
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资金
- ECHO grant of the Netherlands Organisation for Scientific Research (NWO) [712.011.005]
- Italian MIUR through PRIN
We present a simple and general formalism to compute efficiently the derivatives of a multideterminant Jastrow-Slater wave function, the local energy, the interatomic forces, and similar quantities needed in quantum Monte Carlo. Through a straightforward manipulation of matrices evaluated on the occupied and virtual orbitals, we obtain an efficiency equivalent to algorithmic differentiation in the computation of the interatomic forces and the optimization of the orbital parameters. Furthermore, for a large multi-determinant expansion, the significant computational gain afforded by a recently introduced table method is here extended to the local value of any one-body operator and to its derivatives, in both all-electron and pseudopotential calculations. Published by AIP Publishing.
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