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)