Inhomogeneous backflow transformations in quantum Monte Carlo calculations

被引：208

作者：

Rios, P. Lopez ^{[1
]}

Ma, A. ^{[1
]}

Drummond, N. D. ^{[1
]}

Towler, M. D. ^{[1
]}

Needs, R. J. ^{[1
]}

机构：

[1] Univ Cambridge, Cavendish Lab, Condensed Matter Theory Grp, Cambridge CB3 0HE, England

来源：

PHYSICAL REVIEW E | 2006年 / 74卷 / 06期

关键词：

D O I：

10.1103/PhysRevE.74.066701

中图分类号：

O35 [流体力学]; O53 [等离子体物理学];

学科分类号：

070204 ; 080103 ; 080704 ;

摘要：

An inhomogeneous backflow transformation for many-particle wave functions is presented and applied to electrons in atoms, molecules, and solids. We report variational and diffusion quantum Monte Carlo (VMC and DMC) energies for various systems and study the computational cost of using backflow wave functions. We find that inhomogeneous backflow transformations can provide a substantial increase in the amount of correlation energy retrieved within VMC and DMC calculations. The backflow transformations significantly improve the wave functions and their nodal surfaces.

引用

页数：15

共 56 条

[1] Efficient localized basis set for quantum Monte Carlo calculations on condensed matter -: art. no. 161101 [J].

Alfè, D ;

Gillan, MJ .

PHYSICAL REVIEW B, 2004, 70 (16) :1-4

[2] RANDOM-WALK SIMULATION OF SCHRODINGER EQUATION - H+3 [J].

ANDERSON, JB .

JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (04) :1499-1503

[3] Pfaffian pairing wave functions in electronic-structure quantum Monte Carlo simulations [J].

Bajdich, M ;

Mitas, L ;

Drobny, G ;

Wagner, LK ;

Schmidt, KE .

PHYSICAL REVIEW LETTERS, 2006, 96 (13) :1-4

[4] Approximate and exact nodes of fermionic wavefunctions: Coordinate transformations and topologies [J].

Bajdich, M ;

Mitas, L ;

Drobny, G ;

Wagner, LK .

PHYSICAL REVIEW B, 2005, 72 (07)

[5] Improved trial wave functions in quantum Monte Carlo: Application to acetylene and its dissociation fragments [J].

Barnett, RN ;

Sun, ZW ;

Lester, WA .

JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (05) :2013-2021

[6] A NEW VARIATIONAL DESCRIPTION OF LIQUID-HE-3 - THE SUPERFLUID GLASS [J].

BOUCHAUD, JP ;

LHUILLIER, C .

EUROPHYSICS LETTERS, 1987, 3 (12) :1273-1280

[7] An investigation of nodal structures and the construction of trial wave functions [J].

Bressanini, D ;

Morosi, G ;

Tarasco, S .

JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (20)

[8] Unexpected symmetry in the nodal structure of the he atom [J].

Bressanini, D ;

Reynolds, PJ .

PHYSICAL REVIEW LETTERS, 2005, 95 (11)

[9]

Bressanini D., 2002, RECENT ADV QUANTUM M

[10]

CADE PE, 1974, ATOM DATA NUCL DATA, V13, P340

← 1 2 3 4 5 6 →