Linear scaling for the local energy in quantum Monte Carlo

被引:25
作者
Manten, S
Lüchow, A [1 ]
机构
[1] Univ Dusseldorf, Inst Theoret Chem, D-40225 Dusseldorf, Germany
[2] Univ Dusseldorf, Inst Chem Phys 1, D-40225 Dusseldorf, Germany
关键词
D O I
10.1063/1.1580474
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The scaling of the diffusion quantum Monte Carlo method can be greatly improved when localized orbitals and short-range correlation functions are employed as recently suggested by the authors. The local diffusion quantum Monte Carlo method is described in detail with a careful analysis of errors. The new method achieves near linear scaling in the calculation of the local energy. Results demonstrating the improved performance are presented. (C) 2003 American Institute of Physics.
引用
收藏
页码:1307 / 1312
页数:6
相关论文
共 31 条
[1]   RANDOM-WALK SIMULATION OF SCHRODINGER EQUATION - H+3 [J].
ANDERSON, JB .
JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (04) :1499-1503
[2]   DETERMINATION OF ENERGIES AND WAVEFUNCTIONS WITH FULL ELECTRONIC CORRELATION [J].
BOYS, SF ;
HANDY, NC .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1969, 310 (1500) :43-&
[4]   MONTE-CARLO SIMULATION OF A MANY-FERMION STUDY [J].
CEPERLEY, D ;
CHESTER, GV ;
KALOS, MH .
PHYSICAL REVIEW B, 1977, 16 (07) :3081-3099
[5]   MOLECULAR SCHRODINGER EQUATION .2. MONTE CARLO EVALUATION OF INTEGRALS [J].
CONROY, H .
JOURNAL OF CHEMICAL PHYSICS, 1964, 41 (05) :1331-&
[6]   An unsymmetric-pattern multifrontal method for sparse LU factorization [J].
Davis, TA ;
Duff, IS .
SIAM JOURNAL ON MATRIX ANALYSIS AND APPLICATIONS, 1997, 18 (01) :140-158
[7]  
Duff IS, 1986, DIRECT METHODS SPARS
[8]  
EDMISTON C, 1965, J CHEM PHYS, V43, P97
[9]   FAST ALGORITHMS FOR CLASSICAL PHYSICS [J].
GREENGARD, L .
SCIENCE, 1994, 265 (5174) :909-914
[10]   MONTE-CARLO SOLUTION OF SCHRODINGERS EQUATION [J].
GRIMM, RC ;
STORER, RG .
JOURNAL OF COMPUTATIONAL PHYSICS, 1971, 7 (01) :134-&