CPMD: Car-parrinello molecular dynamics

Zeitschrift fur Kristallographie

Volumn 220, Issue 5-6, 2005, Pages 549-551

  Hutter, Jürg ^a   Iannuzzi, Marcella ^a  

^a UNIVERSITY OF ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 20144363830     PISSN: 00442968     EISSN: None     Source Type: Journal    
DOI: 10.1524/zkri.220.5.549.65080     Document Type: Article

References (22)

1. Car, R.; Parrinello, M.: Unified Approach for Molecular Dynamics and Density-Functional Theory. Phys. Rev. Lett. 55 (1985) 2471-2474.
2. CPMD V3.9 Copyright IBM Corp 1990-2004, Copyright MPI für Festkörperforschung Stuttgart 1997-2001, see also www.cmpd.org
3. Marx, D.; Hutter, J.: ab-initio Molecular Dynamics: Theory and Implementation, in Modern Methods and Algorithms of Quantum Chemistry. J. Grotendorst (Editor), NIC Series, FZ Jülich, Germany, 1 (2000) 329-477, see also www.fz-juelich.de/nic-series/Volume 1.
4. Vanderbilt, D.: Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B41 (1990) 7892-7895.
5. Alavi, A.; Kohanoff, J.; Parrinello, M.; Frenkel, D.: Ab-initio molecular-dynamics with excited electrons. Phys. Rev. Lett. 73 (1994) 2599-2602.
6. Tuckerman, M. E.; Parrinello, M.: Integrating the Car-Parrinello Equations. 1. Basic Integration Techniques. J. Chem. Phys. 101 (1994) 1302-1315.
7. Iannuzzi, M.; Laio, A.; Parrinello, M.: Efficient exploration of reactive potential energy surfaces using Car-Parrinello molecular dynamics. Phys. Rev. Lett. 90 (2003) art. no. 238302.
8. King-Smith, R. D.; Vanderbilt, D.: Theory of polarization of crystalline solids. Phys. Rev. B47 (1993) 1651-1654.
9. Bernasconi, M.; Silvestrelli, P. L.; Parrinello, M.: Ab initio infrared absorption study of the hydrogen-bond symmetrization in ice. Phys. Rev. Lett. 81 (1998) 1235-1238.
10. Marzari, N.; Vanderbilt, D.: Maximally localized generalized Wannier functions for composite energy bands. Phys. Rev. B56 (1997) 12847-12865.
11. Berghold, G.; Mundy, C. J.; Romero, A. H.; Hutter, J.; Parrinello, M.: General and Efficient Algorithms for Obtaining Maximally-Localized Wannier Functions. Phys. Rev. B61 (2000) 10040-10048.
12. Putrino, A.; Sebastiani, D.; Parrinello, M.: Generalized variational density functional perturbation theory. J. Chem. Phys. 113 (2000) 7102-7109.
13. Iannuzzi, M.; Parrinello, M.: Efficient k · p method for the calculation of total energy and electronic density of states. Phys. Rev. B64 (2001) art. no. 233104.
14. Hutter, J.: Excited state nuclear forces from the Tamm-Dancoff approximation to time-dependent density functional theory within the plane wave basis set framework. J. Chem. Phys. 118 (2003) 3928-3934.
15. Tuckerman, M. E.; Marx, D.; Klein, M. L.; Parrinello, M.: Efficient and general algorithms for path integral Car-Parrinello molecular dynamics. J. Chem. Phys. 104 (1996) 5579-5588.
16. Eichinger, M.; Tavan, P.; Hutter, J.; Parrinello, M.: A hybrid method for solutes in complex solvents: Density functional theory with empirical force fields. J. Chem. Phys. 110 (1999) 10452-10467.
17. Laio, A.; VandeVondele, J.; Rothlisberger, U.: A Hamiltonian electrostatic coupling scheme for hybrid Car-Parrinello molecular dynamics simulations. J. Chem. Phys. 116 (2002) 6941-6947.
18. Bolhuis, P. G.; Dellago, C.; Geissler, P. L.; Chandler, D.: Transition path sampling: throwing ropes over mountains in the dark. J. Phys.; Cond. Matter 12 (2000) A147-A152.
19. Hutter, J.; Curioni, A.: Dual-Level Parallelism in the ab-initio Molecular Dynamics Code CPMD. Parallel Computing 31 (2005) 1-17.
20. Parrinello, M.; Rahman, A.: Crystal-structure and pair potentials - a molecular-dynamics study. Phys. Rev. Lett. 45 (1980) 1196-1199.
21. Focher, P.; Chiarotti, G.L.; Bernasconi, M.; Tosatti, E.; Parrinello, M.: Structural Phase-transitions via first-principles simulation. Europhys. Lett. 26 (1994) 345-351.
22. Martonak, R.; Laio, A.; Parrinello, M.: Predicting Crystal Structures: The Parrinello-Rahman Method Revisited. Phys. Rev. Lett. 90 (2003) art. no. 075503.