Ab initiomolecular dynamics: basic concepts, current trends and novel applications

This publication has 249 references indexed in Scilit:

• Catalysis and corrosion: the theoretical surface-science context
  Surface Science, 2002
• First-Principles Theory of the EPRgTensor in Solids: Defects in Quartz
  Physical Review Letters, 2002
• Exploiting multiple levels of parallelism in Molecular Dynamics based calculations via modern techniques and software paradigms on distributed memory computers
  Computer Physics Communications, 2000
• Grid methods and Hilbert space basis for simulations of quantum dynamics
  Computer Physics Communications, 1999
• An high performance Fortran implementation of a Tight-Binding Molecular Dynamics simulation
  Computer Physics Communications, 1999
• Signature of surface states on NMR chemical shifts: A theoretical prediction
  Physical Review B, 1999
• Quantum dynamics via adiabatic ab initio centroid molecular dynamics
  Computer Physics Communications, 1999
• Ab InitioTheory of NMR Chemical Shifts in Solids and Liquids
  Physical Review Letters, 1996
• Magnetic Susceptibility of Insulators from First Principles
  Physical Review Letters, 1996
• Ab initio path-integral molecular dynamics
  Zeitschrift für Physik B Condensed Matter, 1994