• Publications
  • Influence
Unified approach for molecular dynamics and density-functional theory.
  • Car, Parrinello
  • Physics, Materials Science
  • Physical review letters
  • 25 November 1985
The approach extends molecular dynamics beyond the usual pair-potential approximation, thereby making possible the simulation of both covalently bonded and metallic systems, and permits the application of density-functional theory to much larger systems than previously feasible. Expand
Adiabaticity in first-principles molecular dynamics.
  • Blöchl, Parrinello
  • Physics, Medicine
  • Physical review. B, Condensed matter
  • 15 April 1992
A method is proposed that solves the problem of drift in car-Parrinello-like simulations by introducing two separate thermostats for ions and electrons, without adding to the computational cost. Expand
Amorphous silicon studied by ab initio molecular dynamics: Preparation, structure, and properties.
  • Stich, Car, Parrinello
  • Materials Science, Medicine
  • Physical review. B, Condensed matter
  • 15 November 1991
A first-principles molecular-dynamics study of pure amorphous silicon obtained by simulated quench from the melt, finding an average structural, dynamical, and electronic properties in good agreement with the available experimental data. Expand
Conjugate gradient minimization of the energy functional: A new method for electronic structure calculation.
A new robust iterative method based on a convenient adaptation of the conjugate gradient minimization of the energy functional is presented, showing to be rapidly convergent, irrespective of the system under consideration, thus providing an efficient solution to a variety of large-scale electronic structure calculations. Expand
Ab initio studies on the structural and dynamical properties of ice.
The structural and dynamical properties of cubic H 2 O and D 2 O ice phases are studied using ab initio molecular dynamics combined with ultrasoft pseudopotentials and the agreement with the experimental data is reasonable and the isotope effects are well reproduced. Expand
Ab initio molecular dynamics with excited electrons.
A method to do ab initio molecular dynamics suitable for metallic and electronically hot systems is described. It is based on a density functional which is costationary with the finite-temperatureExpand
Ab initio simulations of tetrahedral amorphous carbon.
Structure of hydrogenated amorphous silicon from ab initio molecular dynamics.
A model of hydrogenated amorphous silicon is generated by first-principles molecular dynamics that lends support to models in which monohydride complexes are prevalent, and indicates a strong tendency of hydrogen to form small clusters. Expand
Bonding and disorder in liquid silicon.
Les densites d'etats electroniques illustrent un comportement metallique and les valeurs calculees pour the conductivite electronique correspondent parfaitement aux donnees experimentales. Expand
Structural and electronic properties of amorphous carbon.
Determination de la structure amorphe par simulation sur ordinateur basee sur une methode de dynamique moleculaire aux premiers principes