Adiabatic Nuclear and Electronic Sampling Monte Carlo Simulations in the Gibbs Ensemble: Application to Polarizable Force Fields for Water

Keyphrases

• Monte Carlo Simulation 100%
• Gibbs Ensemble 100%
• Polarizable Force Field 100%
• Ensemble Applications 100%
• Electronic Structure 66%
• Monte Carlo Algorithm 66%
• TIP4P 66%
• Intramolecular Charge Transfer 66%
• Dielectric Constant 66%
• Coexistence Curve 66%
• Electronic Degrees of Freedom 66%
• Fluctuating Charge 66%
• Force Field 33%
• Internal Energy 33%
• Canonical Ensemble 33%
• Vapor-liquid Coexistence 33%
• Vapor-liquid Equilibrium 33%
• Ambient Conditions 33%
• Point Charge 33%
• Grand Canonical Ensemble 33%
• Polarizable 33%
• Radial Distribution Function 33%
• Ensemble Simulation 33%
• Intermolecular Potential 33%
• 4-point 33%
• Efficient Sampling 33%
• Swap Move 33%
• Distance Dependence 33%
• Maximum Displacement 33%
• Major Disturbance 33%
• Simple Point 33%
• Near-critical Region 33%
• Additional Sampling 33%
• Adiabatic Limit 33%
• Dependent Criteria 33%
• Preferential Selection 33%
• Model Simulation 33%

Chemistry

• Monte Carlo Method 100%
• Gibbs Free Energy 100%
• Statistical Ensemble 100%
• electronics 100%
• Electronic State 40%
• Canonical Ensemble 40%
• Dielectric Constant 40%
• Permittivity 40%
• Phase Equilibria 20%
• Radial Distribution Function 20%
• Intermolecular Potential 20%
• Internal Energy 20%
• Critical Temperature 20%