AB INITIO MOLECULAR DYNAMICS WITH DENSITY FUNCTIONAL THEORY

2002/07/28 by John S. Tse · 191 citations
Chemistry · Physics and Astronomy · #Ab initio #Advanced Chemical Physics Studies #Chemistry #Computational chemistry #Molecular dynamics #Molecule #Photochemistry and Electron Transfer Studies #Physics #Spectroscopy and Quantum Chemical Studies

paper · doi:10.1146/annurev.physchem.53.090401.105737

published in Annual Review of Physical Chemistry 53(1), 249-290 (Annual Reviews)

openalex publication_date 2002/07/28 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/25

Abstract

Recent applications of density functional theory base ab initio molecular dynamics in chemical relevant systems are reviewed. The emphasis is on the dynamical aspect in the study of structures, reaction mechanisms, and electronic properties in both the molecular and condensed phases. Examples were chosen from fluxional molecules, solution reactions, and biological systems to illustrate the broad potential applications and unique information that can be obtained from ab initio molecular dynamics calculations. Recent advances in the development of efficient numerical algorithms for the prediction of spectroscopic properties are highlighted.

Citations

• Ab Initio Molecular Dynamics Simulation of the Solvation and Transport of H3O+ and OH- Ions in Water
• Constrained reaction coordinate dynamics for the simulation of rare events
• A simple measure of electron localization in atomic and molecular systems

Cited by

• Maximally localized Wannier functions: Theory and applications
• Quantum Mechanical Continuum Solvation Models
• Finite-temperature orbital-free DFT molecular dynamics: Coupling Profess and Quantum Espresso

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