Metadynamics simulations of the high-pressure phases of silicon employing a high-dimensional neural network potential

Physical Review Letters

Volumn 100, Issue 18, 2008, Pages

  Behler, Jörg ^a,b   Martoňák, Roman ^a,c   Donadio, Davide ^a,d   Parrinello, Michele ^a  

^a ETH ZURICH   (Switzerland)

^b RUHR UNIVERSITY BOCHUM   (Germany)

^c Physics and Informatics   (Slovakia)

^d UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; HIGH PRESSURE EFFECTS; NEURAL NETWORKS; POTENTIAL ENERGY SURFACES;

INORGANIC SOLIDS; METADYNAMICS SIMULATIONS;

SILICON COMPOUNDS;

EID: 43249123138     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.100.185501     Document Type: Article

References (31)

1. M. Hanfland, U. Schwarz, K. Syassen, and K. Takemura, Phys. Rev. Lett. 82, 1197 (1999). PRLTAO 0031-9007 10.1103/PhysRevLett.82.1197
2. M.I. McMahon and R.J. Nelmes, Phys. Rev. B PRBMDO 0163-1829 47, 8337 (1993). 10.1103/PhysRevB.47.8337
3. A. Mujica, Rev. Mod. Phys. 75, 863 (2003). RMPHAT 0034-6861 10.1103/RevModPhys.75.863
4. M.T. Yin and M.L. Cohen, Phys. Rev. Lett. 45, 1004 (1980). PRLTAO 0031-9007 10.1103/PhysRevLett.45.1004
5. R.J. Needs and R.M. Martin, Phys. Rev. B PRBMDO 0163-1829 30, 5390 (1984). 10.1103/PhysRevB.30.5390
6. A.R. Oganov and C.W. Glass, J. Chem. Phys. 124, 244704 (2006). JCPSA6 0021-9606 10.1063/1.2210932
7. N.L. Abraham and M.I.J. Probert, Phys. Rev. B PRBMDO 0163-1829 73, 224104 (2006). 10.1103/PhysRevB.73.224104
8. K. Doll, J.C. Schön, and M. Jansen, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 9, 6128 (2007). 10.1039/b709943f
9. M. Parrinello and A. Rahman, Phys. Rev. Lett. 45, 1196 (1980); PRLTAO 0031-9007 10.1103/PhysRevLett.45.1196
10. J. Appl. Phys. 52, 7182 (1981). JAPIAU 0021-8979 10.1063/1.328693
11. A. Laio and M. Parrinello, Proc. Natl. Acad. Sci. U.S.A. PNASA6 0027-8424 99, 12562 (2002). 10.1073/pnas.202427399
12. R. Martoňák, A. Laio, and M. Parrinello, Phys. Rev. Lett. 90, 075503 (2003). PRLTAO 0031-9007 10.1103/PhysRevLett.90.075503
13. R. Martoňák, D. Donadio, A.R. Oganov, and M. Parrinello, Nat. Mater. NMAACR 1476-1122 5, 623 (2006); 10.1038/nmat1696
14. R. Martoňák D. Donadio A.R. Oganov M. Parrinello Phys. Rev. B PRBMDO 0163-1829 76, 014120 (2007). 10.1103/PhysRevB.76.014120
15. P. Focher, Europhys. Lett. 26, 345 (1994). EULEEJ 0295-5075 10.1209/0295-5075/26/5/005
16. J. Hutter and M. Iannuzzi, Z. Kristallogr. 220, 549 (2005). ZEKRDZ 0044-2968 10.1524/zkri.220.5.549.65080
17. J. Tersoff, Phys. Rev. Lett. 56, 632 (1986). PRLTAO 0031-9007 10.1103/PhysRevLett.56.632
18. F.H. Stillinger and T.A. Weber, Phys. Rev. B PRBMDO 0163-1829 31, 5262 (1985). 10.1103/PhysRevB.31.5262
19. M.Z. Bazant, E. Kaxiras, and J.F. Justo, Phys. Rev. B PRBMDO 0163-1829 56, 8542 (1997). 10.1103/PhysRevB.56.8542
20. T.J. Lenosky, Model. Simul. Mater. Sci. Eng. MSMEEU 0965-0393 8, 825 (2000). 10.1088/0965-0393/8/6/305
21. K. Mizushima, S. Yip, and E. Kaxiras, Phys. Rev. B PRBMDO 0163-1829 50, 14952 (1994); 10.1103/PhysRevB.50.14952
22. I.-H. Lee, J.-W. Jeong, and K.J. Chang, Phys. Rev. B PRBMDO 0163-1829 55, 5689 (1997); 10.1103/PhysRevB.55.5689
23. T. Morishita and S. Nosé, Mol. Simul. MOSIEA 0892-7022 28, 249 (2002). 10.1080/08927020290014367
24. J. Behler and M. Parrinello, Phys. Rev. Lett. 98, 146401 (2007). PRLTAO 0031-9007 10.1103/PhysRevLett.98.146401
25. T.B. Blank, J. Chem. Phys. 103, 4129 (1995). JCPSA6 0021-9606 10.1063/1.469597
26. S. Lorenz, A. Groß, and M. Scheffler, Chem. Phys. Lett. 395, 210 (2004). CHPLBC 0009-2614 10.1016/j.cplett.2004.07.076
27. S. Manzhos and T. Carrington, Jr., J. Chem. Phys. 125, 084109 (2006). JCPSA6 0021-9606 10.1063/1.2336223
28. S. Lorenz, M. Scheffler, and A. Groß, Phys. Rev. B PRBMDO 0163-1829 73, 115431 (2006). 10.1103/PhysRevB.73.115431
29. S. Baroni, http://www.pwscf.org.
30. K. Gaál-Nagy, A. Bauer, P. Pavone, and D. Strauch, Comput. Mater. Sci. CMMSEM 0927-0256 30, 1 (2004). 10.1016/j.commatsci.2004.01.002
31. K. Gaál-Nagy, P. Pavone, and D. Strauch, Phys. Rev. B PRBMDO 0163-1829 69, 134112 (2004). 10.1103/PhysRevB.69.134112