We present an efficient scheme for representing many-body wave functions in quantum Monte Carlo (QMC) calculations. The scheme is based on B splines (blip functions), which consist of localized cubic splines centered on the points of a regular grid. We show that blip functions are unbiased, systematically improvable, and conveniently obtained from any standard plane-wave density functional theory (PW-DFT) code, and therefore provide a convenient and natural interface between PW-DFT and QMC calculations. We present tests on a 16-atom system of Si in the beta-tin structure, and on 2- and 8-atom systems of MgO in the NaCl structure. We show that already with such small systems the speed-up of blip functions with respect to plane waves is between one and two order of magnitudes, without compromising the accuracy.
Efficient localized basis set for quantum Monte Carlo calculations on condensed matter / Alfe, D; Gillan, Mj. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 70:16(2004). [10.1103/PhysRevB.70.161101]
Efficient localized basis set for quantum Monte Carlo calculations on condensed matter
Alfe D
;
2004
Abstract
We present an efficient scheme for representing many-body wave functions in quantum Monte Carlo (QMC) calculations. The scheme is based on B splines (blip functions), which consist of localized cubic splines centered on the points of a regular grid. We show that blip functions are unbiased, systematically improvable, and conveniently obtained from any standard plane-wave density functional theory (PW-DFT) code, and therefore provide a convenient and natural interface between PW-DFT and QMC calculations. We present tests on a 16-atom system of Si in the beta-tin structure, and on 2- and 8-atom systems of MgO in the NaCl structure. We show that already with such small systems the speed-up of blip functions with respect to plane waves is between one and two order of magnitudes, without compromising the accuracy.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.