Population size bias in descendant-weighted diffusion quantum Monte Carlo simulations

Physical Review E - Statistical, Nonlinear, and Soft Matter Physics

Volumn 73, Issue 5, 2006, Pages

  Warren, G Lee ^a   Hinde, Robert J ^a  

^a UNIVERSITY OF TENNESSEE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATION THEORY; COMPUTER SIMULATION; HARMONIC ANALYSIS; MONTE CARLO METHODS; OSCILLATORS (ELECTRONIC);

DESCENDANT WEIGHTING; HARMONIC OSCILLATOR; POPULATION SIZE BIAS;

QUANTUM THEORY;

EID: 33646781534     PISSN: 15393755     EISSN: 15502376     Source Type: Journal    
DOI: 10.1103/PhysRevE.73.056706     Document Type: Article

References (7)

1. J. B. Anderson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.431514 63, 1499 (1975).
2. These systematic biases are different from those discussed by Cerf and Martin [N. Cerf and O. C. Martin, Phys. Rev. E PLEEE8 1063-651X 10.1103/PhysRevE.51.3679 51, 3679 (1995)], which are associated with population control mechanisms in DQMC simulations. Cerf and Martin showed that employing population control makes the stationary distribution of a DQMC simulation a biased estimate of a system's true ground state wave function; we show here that expectation values suffer from a systematic bias even when the collection of walkers is drawn from the true ground state wave function.
3. M. H. Kalos, D. Levesque, and L. Verlet, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.9.2178 9, 2178 (1974).
4. R. N. Barnett, P. R. Reynolds, and W. A. Lester, Jr., J. Comput. Phys. JCTPAH 0021-9991 10.1016/0021-9991(91)90236-E 96, 258 (1991).
5. J. Casulleras and J. Boronat, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.52.3654 52, 3654 (1995).
6. D. M. Ceperley, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.67. 279 67, 279 (1995).
7. S. Baroni and S. Moroni, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.82.4745 82, 4745 (1999).