机译:DFT-based QM/MM with particle-mesh Ewald for direct, long-range electrostatic embedding
Georgia Inst Technol;
PERIODIC BOUNDARY-CONDITIONS; MOLECULAR-DYNAMICS SIMULATIONS; ENERGY PERTURBATION CALCULATIONS; AB-INITIO QM/MM; POLARIZABLE MODEL; CHEMICAL-REACTIONS; IONIC-SOLUTIONS; QUANTUM; IMPLEMENTATION; POTENTIALS;