Benchmark quantum Monte Carlo calculations of the ground-state kinetic, interaction and total energy of the three-dimensional electron gas

Journal of Physics Condensed Matter

Volumn 22, Issue 6, 2010, Pages

  Gurtubay, I G ^a,b   Gaudoin, R ^b   Pitarke, J M ^a,c  

^a UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

^b DONOSTIA INTERNATIONAL PHYSICS CENTER DIPC   (Spain)

^c CSIC   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

BACKFLOW; DIFFUSION QUANTUM MONTE CARLO; FINITE SIZE EFFECT; FIXED-NODE APPROXIMATION; GROUND-STATE ENERGIES; INTERACTION CONTRIBUTIONS; INTERACTION ENERGIES; LOWER ENERGIES; QUANTUM MONTE CARLO CALCULATIONS; SAMPLING METHOD; THREE-DIMENSIONAL ELECTRONS; TOTAL ENERGY;

APPROXIMATION THEORY; ELECTRON GAS; ELECTRONS; GROUND STATE; MONTE CARLO METHODS; QUANTUM THEORY;

THREE DIMENSIONAL;

EID: 75649149834     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/22/6/065501     Document Type: Article

References (39)

1. Ceperley D M 1978 Ground state of the fermion one-component plasma: a Monte Carlo study in two and three dimensions Phys. Rev. B 18 3126
2. Foulkes W M C, Mitas L, Needs R J and Rajagopal G 2001 Quantum Monte Carlo simulations of solids Rev. Mod. Phys. 73 33
3. 1S J. Chem. Phys. 65 4121
4. Ma A, Drummond N D, Towler M D and Needs R J 2005 All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe Phys. Rev. E 71 066704
5. Drummond N D, López Ríos P, Ma A, Trail J R, Spink G G, Towler M D and Needs R J 2006 Quantum Monte Carlo study of the Ne atom and the Ne+ ion J. Chem. Phys. 124 224104
6. Gurtubay I G, Drummond N D, Towler M D and Needs R J 2006 Quantum Monte Carlo calculations of the dissociation energies of three-electron hemibonded radical cationic dimers J. Chem. Phys. 124 024318
7. Gurtubay I G and Needs R J 2007 Dissociation energy of the water dimer from quantum Monte Carlo calculations J. Chem. Phys. 127 124306
8. Maezono R, Ma A, Towler M D and Needs R J 2007 Equation of state and Raman frequency of diamond from quantum Monte Carlo simulations Phys. Rev. Lett. 98 025701
9. Sola E, Brodholt J P and Alfè D 2009 Equation of state of hexagonal closed packed iron under earths core conditions from quantum Monte Carlo calculations Phys. Rev. B 79 024107
10. Tanatar B and Ceperley D M 1989 Ground state of the two-dimensional electron gas Phys. Rev. B 39 5005
11. Attaccalite C, Moroni S, Gori-Giorgi P and Bachelet GB 2002 Correlation energy and spin polarization in the 2D electron gas Phys. Rev. Lett. 88 256601
12. Drummond N D and Needs R J 2009 Quantum Monte Carlo study of the ground state of the two-dimensional Fermi fluid Phys. Rev. B 79 085414
13. Ceperley D M and Alder B J 1980 Ground state of the electron gas by a stochastic method Phys. Rev. Lett. 45 566
14. Ortiz G and Ballone P 1994 Correlation energy, structure factor, radial distribution function, and momentum distribution of the spin-polarized uniform electron gas Phys. Rev. B 50 1391
15. Kwon Y, Ceperley D M and Martin R M 1998 Effects of backflow correlation in the three-dimensional electron gas: quantum Monte Carlo study Phys. Rev. B 58 6800
16. López Ríos P, Ma A, Drummond N D, Towler M D and Needs R J 2006 Inhomogeneous backflow transformations in quantum Monte Carlo Phys. Rev. E 74 066701
17. Zong F H, Lin C and Ceperley D M 2002 Spin polarization of the low-density three-dimensional electron gas Phys. Rev. E 66 036703
18. Holzmann M, Ceperley D M, Pierleoni C and Esler K 2003 Backflow correlations for the electron gas and metallic hydrogen Phys. Rev. E 68 046707
19. Gaudoin R and Pitarke J M 2007 Hellman-Feynman operator sampling in diffusion Monte Carlo calculations Phys. Rev. Lett. 99 126406
20. Gaudoin R, Gurtubay I G and Pitarke J M 2010 unpublished
21. Needs R J, Towler M D, Drummond N D and López Ríos P 2010 Continuum variational and diffusion quantum Monte Carlo calculations J. Phys.: Condens. Matter 22 023201
22. Drummond N D, Towler M D and Needs R J 2004 Jastrow correlation factor for atoms, molecules, and solids Phys. Rev. B 70 235119
23. Kalos M H 1966 Stochastic wavefunction for atomic helium J. Comput. Phys. 1 257
24. Barnett N R, Reynolds P J and Lester W A 1991 Monte Carlo algorithms for expectation values of coordinate operators J. Comput. Phys. 96 258
25. Baroni S and Moroni S 1999 Reptation quantum Monte Carlo: a method for unbiased ground-state averages and imaginary-time correlations Phys. Rev. Lett. 82 4745
26. Assaraf R and Caffarel M 2003 Zero-variance zero-bias principle for observables in quantum Monte Carlo: application to forces J. Chem. Phys. 119 10536
27. Gaudoin R and Pitarke J M 2010 submitted
28. Kent P R C, Needs R J and Rajagopal G 1999 Monte Carlo energy and variance-minimization techniques for optimizing many-body wavefunctions Phys. Rev. B 59 12344
29. Drummond N D and Needs R J 2005 Variance-minimization scheme for optimizing Jastrow factors Phys. Rev. B 72 085124
30. Brown M D 2007 Energy minimisation in variational quantum Monte Carlo PhD Thesis University of Cambridge
31. Drummond N D, Needs R J, Sorouri A and Foulkes W M C 2008 Finite-size errors in continuum quantum Monte Carlo calculations Phys. Rev. B 78 125106
32. Lin C, Zong F H and Ceperley D M 2001 Twist-averaged boundary conditions in continuum quantum Monte Carlo algorithms Phys. Rev. E 64 016702
33. Chiesa S, Ceperley D M, Martin RM and Holzmann M 2006 Finite-size error in many-body simulations with long-range interactions Phys. Rev. Lett. 97 076404
34. Fraser LM, Foulkes W M C, Rajagopal G, Needs R J, Kenny S D and Williamson A J 1996 Finite-size effects and coulomb interactions in quantum Monte Carlo calculations for homogeneous systems with periodic boundary conditions Phys. Rev. B 53 1814
35. Williamson A J, Rajagopal G, Needs R J, Fraser L M, Foulkes W M C, Wang Y and Chou M-Y 1997 Elimination of coulomb finite-size effects in quantum many-body simulations Phys. Rev. B 55 R4851
36. Kent P R C, Hood RQ, Williamson A J, Needs R J, Foulkes W M C and Rajagopal G 1999 Finite-size errors in quantum many-body simulations of extended systems Phys. Rev. B 59 1917
37. Ceperley D M and Alder B J 1987 Ground state of solid hydrogen at high pressures Phys. Rev. B 36 2092
38. Pitarke J M 2004 Comment on diffusion Monte Carlo study of jellium surfaces: electronic densities and pair correlation functions Phys. Rev. B 70 087401
39. Gaudoin R and Pitarke J M 2007 Quantum Monte Carlo modelling of the spherically averaged structure factor of a many-electron system Phys. Rev. B 75 155105