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Original Literature
The following publications document the major developments
done in and for CPMD.
- Original Paper on the Car-Parrinello method
R. Car and M. Parrinello
``Unified Approach For Molecular Dynamics and Density Functional Theory''
Phys. Rev. Lett. 55 (22), 2471 (1985)
This publication was rated ``Number Five'' in the "Physical Reviews Letter's TOP 10" papers.
- DIIS optimization
J. Hutter, H.P. Lüthi, and M. Parrinello
``Electronic Structure Optimisation in Plane-Wave-Based Density Functional
Calculations by Direct Inversion in the Iterative Subspace''
J. Comput. Mat. Sci. 2, 244 (1994)
- Linear scaling geometry optimizer
Billeter S. R., Curioni A., Andreoni W.
``Efficient linear scaling geometry optimization and transition-state
search for direct wavefunction optimization schemes in density
functional theory using a plane-wave basis''
Comput. Mat. Sci. (27): 437-445 2003
- Dual-level parallelization & Taskgroups parallelization
Hutter J., Curioni A.
``Dual-level parallelism for ab-initio Molecular Dynamics: Reaching
Teraflop Performance with the CPMD code'',
Parallel Computing (31): 1-17 2005
Hutter J., Curioni A.
``Car-Parrinello Molecular Dynamics on Massively Parallel Computers''
ChemPhysChem (6): 1788-1793 2005
Bekas C., Curioni A.
``Atomic wavefunction initialization in ab-initio molecular dynamics using distributed Lanczos'',
Parallel Computing (34): 441-450 2008
- Integration Techniques
Tuckerman M. E., Parrinello M.
``Integrating the Car-Parrinello Equations .1. Basic Integration Techniques''
J Chem Phys 101 (2): 1302-1315 JUL 15 1994
Tuckerman M.E., Parrinello M.
``Integrating the Car-Parrinello Equations .2. Multiple Time-Scale Techniques''
J. Chem. Phys. 101 (2): 1316-1329 JUL 15 1994
Hutter J., Tuckerman M.E., Parrinello M.
``Integrating the Car-Parrinello Equations .2. Techniques for Ultrasoft Pseudo Potentials''
J. Chem. Phys. 102 (2): 859-871 JAN 8 1995
- Finite Temperature DFT
Alavi A., Kohanoff J., Parrinello M., et al.
``Ab-Initio Molecular-Dynamics With Excited Electrons''
Phys. Rev. Lett. 73 (19): 2599-2602 NOV 7 1994
Alavi A, Hu PJ, Deutsch T, et al.
``CO oxidation on Pt(111): An ab initio density functional theory study''
Phys. Rev. Lett. 80 (16): 3650-3653 APR 20 1998
- Ab Initio Path Integral Molecular Dynamics
D. Marx, M. E. Tuckerman, and G. J. Martyna,
``Quantum dynamics via adiabatic ab initio centroid molecular dynamics''
Comput. Phys. Commun. 118, 166-184 (1999)
Marx D., Parrinello M.
``Ab initio path integral molecular dynamics''
Z Phys B Con Mat 95 (2): 143-144 JUL 1994
Marx D, Parrinello M
``Ab initio path integral molecular dynamics: Basic ideas'' J Chem Phys 104 (11): 4077-4082 MAR 15 1996
F. Della Sala, R. Rousseau, A. Goerling, and D. Marx,
``Quantum and Thermal Fluctuation Effects on
Photoabsorption Spectra of Clusters''
Phys. Rev. Lett. 92, 183401 (2004)
- Ab Initio Constrained Molecular Dynamics
Curioni A, Sprik M, Andreoni W, M. Parrinello et al.
``Density functional theory-based molecular dynamics simulation
of acid-catalyzed chemical reactions in liquid trioxane''
J Am Chem Soc 119 (31): 7218-7229 AUG 6 1997
- Ab Initio Molecular Dynamics with controlled pressure
Bernasconi M, Chiarotti GL, Focher P, M. Parrinello et al.
``Solid-state polymerization of acetylene under pressure: Ab initio simulation''
Phys. Rev. Lett. 78 (10): 2008-2011 MAR 10 1997
- Dipole Moment in periodic systems and Wannier Functions
Berghold G, Mundy CJ, Romero AH, et al.
``General and efficient algorithms for obtaining maximally localized Wannier functions''
Phys. Rev. B 61 (15): 10040-10048 APR 15 2000
Silvestrelli PL, Bernasconi M, Parrinello M
``Ab initio infrared spectrum of liquid water''
Chem. Phys. Lett. 277 (5-6): 478-482 OCT 17 1997
Silvestrelli PL, Marzari N, Vanderbilt D, et al.
``Maximally-localized Wannier functions for disordered systems:
Application to amorphous silicon''
Solid State Commun 107 (1): 7-11 1998
- Molecular dynamics in low-spin excited states
Frank I, Hutter J, Marx D, et al.
``Molecular dynamics in low-spin excited states''
J. Chem. Phys. 108 (10): 4060-4069 MAR 8 1998
N. L. Doltsinis and D. Marx,
``Nonadiabatic Car-Parrinello molecular dynamics''
Phys. Rev. Lett. 88 166402 (2002)
N. L. Doltsinis and D. Marx,
``First Principles Molecular Dynamics Involving Excited States
and Nonadiabatic Transitions''
J. Theor. Comput. Chem. 1, 319-349 (2002)
- QM/MM methods
Eichinger M, Tavan P, Hutter J, et al.
``A hybrid method for solutes in complex solvents: Density functional
theory combined with empirical force fields''
J. Chem. Phys. 110 (21): 10452-10467 JUN 1 1999
Laio A., VandeVondele J., and Röthlisberger U.
``A Hamiltonian Electrostatic Coupling Scheme for Hybrid Car-Parrinello Simulations''
J. Chem. Phys. 116, 6941-6948 (2002)
P. K. Biswas, V. Gogonea.
``A regularized and renormalized electrostatic coupling Hamiltonian
for hybrid quantum-mechanical-molecular-mechanical calculations''
J. Chem. Phys., 123,164114 (2005)
- Response Functions calculations , NMR and IR
Putrino A, Sebastiani D, Parrinello M
``Generalized variational density functional perturbation theory''
J Chem. Phys. 113 (17): 7102-7109 NOV 1 2000
Sebastiani D, Parrinello M
``A new ab-initio approach for NMR chemical shifts in periodic systems''
J. Phys. Chem. A 105 (10): 1951-1958 MAR 15 2001
Filippone F, Parrinello M
``Vibrational analysis from linear response theory''
Chem. Phys. Lett. 345 (1-2): 179-182 SEP 7 2001
- Time Dependent DFT
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 (9) : 3928-3934 2003
- History dependent metadynamics
Laio A, Parrinello M
``Escaping free-energy minima''
Proc. Natl. Acad. Sci. USA 99 (20): 12562-12566 OCT 1 2002
M. Iannuzzi, A. Laio, and M. Parrinello
Phys. Rev. Lett. 90, 238302 (2003)
``A Recipe for the Computation of the Free Energy Barrier and the Lowest Free Energy Path of Concerted Reactions''
B. Ensing, A. Laio, M. Parrinello, M.L. Klein,
J. Phys. Chem. B, (109): 6676-6687, (2005)
Next: CPMD Development History
Up: Introduction
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Costas Bekas
2008-09-04