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: see here.

DIIS optimization

J. Hutter, H.P. Luthi, 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 optimiser

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. (PDF) Dual-level parallelism for ab-initio Molecual 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

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, "Nonadiabatic Car-Parrinello molecular dynamics" Phys. Rev. Lett. 88 166402 (2002) N. L. Doltsinis and D. Marx, (PDF) "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 Rothlisberger 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 Escaping free-energy minima P NATL ACAD SCI USA 99 (20): 12562-12566 OCT 1 2002 M. Iannuzzi, A. Laio, and M. Parrinello Phys. Rev. Lett. 90, 238302 (2003)