Quantum Monte Carlo calculations for minimum energy structures

Physical Review Letters

Volumn 104, Issue 21, 2010, Pages

  Wagner, Lucas K ^a   Grossman, Jeffrey C ^a  

^a Massachusetts Institute of Technology Cambridge   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EFFICIENT METHOD; ENERGY ESTIMATES; MINIMUM-ENERGY STRUCTURES; MONTE CARLO CALCULATION; QUALITATIVE BEHAVIOR; QUANTUM MONTE CARLO CALCULATIONS; STATISTICAL UNCERTAINTY; STOCHASTIC PROCESS;

QUANTUM CHEMISTRY; RANDOM PROCESSES; STOCHASTIC SYSTEMS; UNCERTAINTY ANALYSIS;

MONTE CARLO METHODS;

EID: 77953084108     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.104.210201     Document Type: Article

References (23)

1. J. Kolorenč and L. Mitas, Phys. Rev. Lett. 101, 185502 (2008). PRLTAO 0031-9007 10.1103/PhysRevLett.101.185502
2. J.C. Grossman, J. Chem. Phys. JCPSA6 0021-9606 117, 1434 (2002). 10.1063/1.1487829 (Pubitemid 34923891)
3. S. Chiesa, D.M. Ceperley, and S. Zhang, Phys. Rev. Lett. 94, 036404 (2005). PRLTAO 0031-9007 10.1103/PhysRevLett.94.036404 (Pubitemid 40607308)
4. R. Assaraf and M. Caffarel, J. Chem. Phys. 119, 10536 (2003). JCPSA6 0021-9606 10.1063/1.1621615
5. M. Casalegno, M. Mella, and A. Rappe, J. Chem. Phys. 118, 7193 (2003). JCPSA6 0021-9606 10.1063/1.1562605
6. A. Badinski and R.J. Needs, Phys. Rev. E PLEEE8 1539-3755 76, 036707 (2007). 10.1103/PhysRevE.76.036707 (Pubitemid 47443063)
7. A. Badinski, J.R. Trail, and R.J. Needs, J. Chem. Phys. JCPSA6 0021-9606 129, 224101 (2008). 10.1063/1.3013817
8. C. Filippi and C.J. Umrigar, Phys. Rev. B PRBMDO 0163-1829 61, R16291 (2000). 10.1103/PhysRevB.61.R16291
9. C. Attaccalite and S. Sorella, Phys. Rev. Lett. 100, 114501 (2008). PRLTAO 0031-9007 10.1103/PhysRevLett.100.114501 (Pubitemid 351415953)
10. H. Robbins and S. Monro, Ann. Math. Stat. AASTAD 0003-4851 22, 400 (1951). 10.1214/aoms/1177729586
11. A. Harju, B. Barbiellini, S. Siljamäki, R.M. Nieminen, and G. Ortiz, Phys. Rev. Lett. 79, 1173 (1997). PRLTAO 0031-9007 10.1103/PhysRevLett.79.1173
12. C.A. Schuetz, M. Frenklach, A.C. Kollias, and J.W.A. Lester, J. Chem. Phys. JCPSA6 0021-9606 119, 9386 (2003). 10.1063/1.1614212
13. M.W. Schmidt, J. Comput. Chem. JCCHDD 0192-8651 14, 1347 (1993). 10.1002/jcc.540141112
14. M. Burkatzki, C. Filippi, and M. Dolg, J. Chem. Phys. JCPSA6 0021-9606 126, 234105 (2007). 10.1063/1.2741534 (Pubitemid 47141464)
15. J. Thom and H. Dunning, J. Chem. Phys. JCPSA6 0021-9606 90, 1007 (1989). 10.1063/1.456153
16. L.K. Wagner, M. Bajdich, and L. Mitas, J. Comput. Phys. 228, 3390 (2009). 0021-9991 10.1016/j.jcp.2009.01.017
17. C. Adamo and V. Barone, J. Chem. Phys. JCPSA6 0021-9606 110, 6158 (1999). 10.1063/1.478522
18. W.M.C. Foulkes, L. Mitas, R.J. Needs, and G. Rajagopal, Rev. Mod. Phys. RMPHAT 0034-6861 73, 33 (2001). 10.1103/RevModPhys.73.33
19. See supplementary material at http://link.aps.org/supplemental/10.1103/ PhysRevLett.104.210201 for a detailed description and derivation of the algorithm.
20. R. Brent, Algorithms for Minimization without Derivatives (Prentice-Hall, Englewood Cliffs, NJ, 1973), pp. 116-155.
21. V.N. Staroverov, G.E. Scuseria, J. Tao, and J.P. Perdew, J. Chem. Phys. JCPSA6 0021-9606 119, 12129 (2003). 10.1063/1.1626543
22. J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
23. F. Schautz, F. Buda, and C. Filippi, J. Chem. Phys. JCPSA6 0021-9606 121, 5836 (2004). 10.1063/1.1777212