We have reformulated the quantum Monte Carlo (QMC) technique so that a large part of the calculation scales linearly with the number of atoms. The reformulation is related to a recent alternative proposal for achieving linear-scaling QMC, based on maximally localized Wannier orbitals (MLWO), but has the advantage of greater simplicity. The technique we propose draws on methods recently developed for linear-scaling density functional theory. We report tests of the new technique on the insulator MgO, and show that its linear-scaling performance is somewhat better than that achieved by the MLWO approach. Implications for the application of QMC to large complex systems are pointed out.
Linear-scaling quantum Monte Carlo technique with non-orthogonal localized orbitals / Alfe, D; Gillan, Mj. - In: JOURNAL OF PHYSICS. CONDENSED MATTER. - ISSN 0953-8984. - 16:25(2004), pp. L305-L311. [10.1088/0953-8984/16/25/L01]
Linear-scaling quantum Monte Carlo technique with non-orthogonal localized orbitals
Alfe D
;
2004
Abstract
We have reformulated the quantum Monte Carlo (QMC) technique so that a large part of the calculation scales linearly with the number of atoms. The reformulation is related to a recent alternative proposal for achieving linear-scaling QMC, based on maximally localized Wannier orbitals (MLWO), but has the advantage of greater simplicity. The technique we propose draws on methods recently developed for linear-scaling density functional theory. We report tests of the new technique on the insulator MgO, and show that its linear-scaling performance is somewhat better than that achieved by the MLWO approach. Implications for the application of QMC to large complex systems are pointed out.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.