Density functional theory for efficient ab initio molecular dynamics simulations in solution.
We present a density functional for first-principles molecular dynamics simulations that includes the electrostatic effects of a continuous dielectric medium. It allows for numerical simulations of molecules in solution in a model polar solvent. We propose a smooth dielectric model function to model solvation into water and demonstrate its good numerical properties for total energy calculations and constant energy molecular dynamics.
Fattebert
Jean-Luc
JL
Center for Applied Scientific Computing (CASC), Lawrence Livermore National Laboratory, California 94551, USA. fattebert1@llnl.gov
Gygi
François
F
D000465:Algorithms; D003198:Computer Simulation; D004574:Electromagnetic Fields; D008051:Lipid Bilayers / Q000737:chemistry*; D010743:Phospholipids / Q000737:chemistry*; D011312:Pressure; D013500:Surface Tension; D014867:Water / Q000737:chemistry
D008051:Lipid Bilayers; D010743:Phospholipids; D014867:Water