Hellman-Feynman operator sampling in diffusion Monte Carlo calculations

Physical Review Letters

Volumn 99, Issue 12, 2007, Pages

  Gaudoin, R ^a   Pitarke, J M ^b,c  

^a DONOSTIA INTERNATIONAL PHYSICS CENTER DIPC   (Spain)

^b CIC NANOGUNE   (Spain)

^c CENTRO MIXTO CSIC UPV EHU   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

HAMILTONIANS; MATHEMATICAL OPERATORS; MONTE CARLO METHODS; POTENTIAL ENERGY; QUANTUM CHEMISTRY; SAMPLING; WAVE FUNCTIONS;

DIFFUSION MONTE CARLO (DMC); OPERATOR SAMPLING;

DIFFUSION;

EID: 34648823430     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.99.126406     Document Type: Article

References (13)

1. W.M.C. Foulkes, L. Mitas, R.J. Needs, and G. Rajagopal, Rev. Mod. Phys. 73, 33 (2001). RMPHAT 0034-6861 10.1103/RevModPhys.73.33
2. M. Nekovee and J.M. Pitarke, Comput. Phys. Commun. CPHCBZ 0010-4655 137, 123 (2001). 10.1016/S0010-4655(01)00175-8
3. D.M. Ceperley and B.J. Alder, Phys. Rev. Lett. 45, 566 (1980); PRLTAO 0031-9007 10.1103/PhysRevLett.45.566
4. see also R.M. Dreizler and E.K.U. Gross, Density-Functional Theory: An Approach to the Quantum Many-Body Problem (Springer, New York, 1990).
5. P.A. Whitlock, D.M. Ceperley, G.V. Chester, and M.H. Kalos, Phys. Rev. B PRBMDO 0163-1829 19, 5598 (1979). 10.1103/PhysRevB.19.5598
6. K.S. Liu, M.K. Kalos, and G.V. Chester, Phys. Rev. A 10, 303 (1974). PLRAAN 1050-2947 10.1103/PhysRevA.10.303
7. S. Baroni and S. Moroni, Phys. Rev. Lett. 82, 4745 (1999). PRLTAO 0031-9007 10.1103/PhysRevLett.82.4745
8. J. Casulleras and J. Boronat, Phys. Rev. B PRBMDO 0163-1829 52, 3654 (1995). 10.1103/PhysRevB.52.3654
9. R.P. Feynmann, Phys. Rev. 56, 340 (1939). PHRVAO 0031-899X 10.1103/PhysRev.56.340
10. G. Ortiz and P. Ballone, Phys. Rev. B PRBMDO 0163-1829 50, 1391 (1994). 10.1103/PhysRevB.50.1391
11. [R.C. Grimm and R.G. Storer, J. Comput. Phys. 7, 134 (1971)], which changes the kinetic diffusion kernel into drift diffusion and replaces the potential energy by the much smoother local energy EL=[HT]/T. The process then samples T0fn rather than just 0fn. JCTPAH 0021-9991 10.1016/0021-9991(71)90054-4
12. R.J. Needs, M. Towler, N. Drummond, and P. Kent, CASINO Version 1.7 User Manual (University of Cambridge, Cambridge, England, 2004).
13. G.L. Warren and R.J. Hinde, Phys. Rev. E 73, 056706 (2006). PLEEE8 1063-651X 10.1103/PhysRevE.73.056706