Car-Parrinello molecular dynamics

Wiley Interdisciplinary Reviews: Computational Molecular Science

Volumn 2, Issue 4, 2012, Pages 604-612

  Hutter, Jürg ^a  

^a UNIVERSITY OF ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84862556153     PISSN: 17590876     EISSN: 17590884     Source Type: Journal    
DOI: 10.1002/wcms.90     Document Type: Review

References (62)

1. Car R, Parrinello M. Unified approach for molecular dynamics and density-functional theory. Phys Rev Lett 1985, 55:2471-2474.
2. Andersen HC. Molecular-dynamics simulations at constant pressure and/or temperature. J Chem Phys 1980, 72:2384-2393.
3. Parrinello M, Rahman A. Polymorphic transitions in single-crystals-a new molecular-dynamics method. J Appl Phys 1981, 52:7182-7190.
4. Marx D, Hutter J. Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods. Cambridge: Cambridge University Press; 2009.
5. Hutter J, Curioni A. Car-Parrinello molecular dynamics on massively parallel computers. Chem Phys Chem 2005, 6:1788-1793.
6. Laasonen K, Pasquarello A, Car R, Lee C, Vanderbilt D. Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials. Phys Rev B 1993, 47:10142-10153.
7. Blöchl PE. Projector-augmented wave method. Phys Rev B 1994, 50:17953-17979.
8. Gygi F. Adaptive Riemannian metric for plane-wave electronic-structure calculations. Europhys Lett 1992, 19:617-622.
9. Lee HS, Tuckerman ME. Ab initio molecular dynamics with discrete variable representation basis sets: techniques and application to liquid water. J Phys Chem A 2006; 110:5549-5560.
10. Hartke B, Carter EA. Spin eigenstate-dependent Hartree-Fock molecular-dynamics. Chem Phys Lett 1992, 189:358-362.
11. Schlegel HB, Millam JM, Iyengar SS, G A Voth ADD, Scuseria GE, Frisch MJ. Ab initio molecular dynamics: propagating the density matrix with Gaussian orbitals. J Chem Phys 2001, 114:9758-9763.
12. Herbert JM, Head-Gordon M. Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectories. J Chem Phys 2004, 121:11542-11556.
13. Hartke B, Carter EA. Ab initio molecular-dynamics with correlated molecular wave-functions-generalized valence bond molecular-dynamics and simulated annealing. J Chem Phys 1992, 97:6569-6578.
14. Gibson DA, Carter EA. Generalized valence bond molecular dynamics at constant temperature. Mol Phys 1996, 89:1265-1276.
15. VandeVondele J, Vita AD. First-principles molecular dynamics of metallic systems. Phys Rev B 1999, 60:13241-13244.
16. Focher P, Chiarotti GL, Bernasconi M, Tosatti E, Parrinello M. Structural phase transformations via first-principles simulation. Europhys Lett 1994, 26:345-351.
17. Benoit M, Bernasconi M, Focher P, Parrinello M. New high-pressure phase of ice. Phys Rev Lett 1996, 76:2934-2936.
18. Martoňák R, Laio A, Parrinello M. Predicting crystal structures: the Parrinello-Rahman method revisited. Phys Rev Lett 2003, 90:075503.
19. Bernasconi M, Chiarotti GL, Focher P, Parrinello M, Tosatti E. Solid-state polymerization of acetylene under pressure: ab initio simulation. Phys Rev Lett 1997, 78:2008-2011.
20. Marx D, Parrinello M. Ab initio path-integral molecular dynamics. Z Phys B 1994, 95:143-144.
21. Tuckerman ME, Marx D, Klein ML, Parrinello M. Efficient and general algorithms for path integral Car-Parrinello molecular dynamics. J Chem Phys 1996, 104:5579-5588.
22. Marx D, Tuckerman ME, Martyna GJ. Quantum dynamics via adiabatic ab initio centroid molecular dynamics. Comput Phys Commun 1999, 118:166-184.
23. Alavi A, Kohanoff J, Parrinello M, Frenkel D. Ab Initio molecular dynamics with excited electrons. Phys Rev Lett 1994, 73:2599-2602.
24. Frank I, Hutter J, Marx D, Parrinello M. Molecular dynamics in low-spin excited states. J Chem Phys 1998, 108:4060-4069.
25. Bittner ER, Kosov DS. Car-Parrinello molecular dynamics on excited state surfaces. J Chem Phys 1999, 110:6645-6656.
26. Doltsinis NL, Marx D. Nonadiabatic Car-Parrinello molecular dynamics. Phys Rev Lett 2002, 88:166402.
27. Rick SW, Stuart SJ, Berne BJ. Dynamical fluctuating charge force-fields-application to liquid water. J Chem Phys 1994, 101:6141-6156.
28. Remler DK, Madden PA. Molecular-dynamics without effective potentials via the Car-Parrinello approach. Mol Phys 1990, 70:921-966.
29. Galli G, Pasquarello A. First-principles molecular dynamics. In: Allen MP, Tildesley DJ, eds. Computer Simulation in Chemical Physics. Dordrecht: Kluwer; 1993, 261-313.
30. Marx D, Hutter J. Ab initio molecular dynamics: theory and implementation. In: Grotendorst J, ed. Modern Methods and Algorithms of Quantum Chemistry. Jülich, Germany: John von Neumann Institute for Computing, 2000, 301-449.
31. Niklasson AMN, Tymczak CJ, Challacombe M. Time-reversible Born-Oppenheimer molecular dynamics. Phys Rev Lett 2006, 97.
32. Niklasson AMN, Tymczak CJ, Challacombe M. Time-reversible ab initio molecular dynamics. J Chem Phys 2007, 126.
33. Niklasson AMN. Extended Born-Oppenheimer molecular dynamics. Phys Rev Lett 2008, 100.
34. Pastore G, Smargiassi E, Buda F. Theory of ab initio molecular-dynamics calculations. Phys Rev A 1991, 44:6334-6347.
35. Bornemann FA, Schütte C. A mathematical investigation of the Car-Parrinello method. Numer Math 1998, 78:359-376.
36. Galli G, Parrinello M. Ab initio molecular dynamics: principles and practical implementation. In: Meyer M, Pontikis V, eds. Computer Simulations in Materials Science. Dordrecht: Kluwer; 1991, 283-304.
37. Tuckerman ME, Parrinello M. Integrating the Car-Parrinello equations. I. Basic integration techniques. J Chem Phys 1994, 101:1302-1315.
38. Tuckerman ME, Parrinello M. Integrating the Car-Parrinello equations. II. Multiple time scale techniques. J Chem Phys 1994, 101:1316-1329.
39. Hutter J, Parrinello M, Vogel S. Exponential transformation of molecular orbitals. J Chem Phys 1994, 101:3862-3865.
40. Hutter J, Tuckerman ME, Parrinello M. Integrating the Car-Parrinello equations. III. Techniques for ultrasoft pseudopotentials. J Chem Phys 1995, 102:859-871.
41. Tassone F, Mauri F, Car R. Acceleration schemes for ab initio molecular-dynamics simulations and electronic-structure calculations. Phys Rev B 1994, 50:10561-10573.
42. Iyengar SS, Schlegel HB, Millam JM, Voth GA, Scuseria GE, Frisch MJ. Ab initio molecular dynamics: propagating the density matrix with Gaussian orbitals. II. Generalizations based on mass-weighting, idempotency, energy conservation and choice of initial conditions. J Chem Phys 2001, 115:10291-10302.
43. Blöchl PE, Parrinello M. Adiabaticity in first-principles molecular dynamics. Phys Rev B 1992, 45:9413-9416.
44. Tangney P, Scandolo S. How well to Car-Parrinello simulations reproduce the Born-Oppenheimer surface? Theory and examples. J Chem Phys 2002, 116:14-24.
45. Tangney P. On the theory underlying the Car-Parrinello method and the role of the fictitious mass parameter. J Chem Phys 2006, 124:044111.
46. Kuo IFW, Mundy CJ, McGrath MJ, Siepmann JI, VandeVondele J, Sprik M, Hutter J, Chen B, Klein ML, et al. Liquid water from first principles: investigation of different sampling approaches. J Phys Chem B 2004, 108:12990-12998.
47. Pulay P, Fogarasi G. Fock matrix dynamics. Chem Phys Lett 2004, 386:272-278.
48. VandeVondele J, Hutter J. An efficient orbital transformation method for electronic structure calculations. J Chem Phys 2003, 118:4365-4369.
49. VandeVondele J, Krack M, Mohamed F, Parrinello M, Chassaing T, Hutter J. QUICKSTEP: fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. Comput Phys Commun 2005, 167:103-128.
50. Kolafa J. Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. J Comput Chem 2004, 25:335-342.
51. Niklasson AMN, Steneteg P, Odell A, Bock N, Challacombe M, Tymczak CJ, Holmstroem E, Zheng G, Weber V. Extended Lagrangian Born-Oppenheimer molecular dynamics with dissipation. J Chem Phys 2009, 130.
52. Odell A, Delin A, Johansson B, Bock N, Challacombe M, Niklasson AMN. Higher-order symplectic integration in Born-Oppenheimer molecular dynamics. J Chem Phys 2009, 131.
53. Steneteg P, Abrikosov IA, Weber V, Niklasson AMN. Wave function extended Lagrangian Born-Oppenheimer molecular dynamics. Phys Rev B 2010, 82.
54. Krajewski FR, Parrinello M. Stochastic linear scaling for metals and nonmetals. Phys Rev B 2005, 71.
55. Kühne TD, Krack M, Mohamed FR, Parrinello M. Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics. Phys Rev Lett 2007, 98:066401.
56. Dai J, Yuan J. Large-scale efficient Langevin dynamics, and why it works. Europhys Lett 2009, 88.
57. Kühne TD, Krack M, Parrinello M. Static and dynamical properties of liquid water from first principles by a novel Car-Parrinello-like approach. J Chem Theory Comput 2009, 5:235-241.
58. Harris J. Simplified method for calculating the energy of weakly interacting fragments. Phys Rev B 1985, 31:1770-1779.
59. Boero M, Parrinello M, Terakura K, Weiss H. Car-Parrinello study of Ziegler-Natta heterogeneous catalysis: stability and destabilization problems of the active site models. Mol Phys 2002, 100:2935-2940.
60. Woo TK, Margl PM, Deng L, Cavallo L, Ziegler T. Towards more realistic computational modeling of homogenous catalysis by density functional theory: combined QM/MM and ab initio molecular dynamics. Catal Today 1999, 50:479-500.
61. Carloni P, Röthlisberger U, Parrinello M. The role and perspective of ab initio molecular dynamics in the study of biological systems. Acc Chem Res 2002, 35:455-464.
62. Ancilotto F, Chiarotti GL, Scandolo S, Tosatti E. Dissociation of methane into hydrocarbons at extreme (planetary) pressure and temperature. Science 1997, 275:1288-1290.