Variational boundary conditions for molecular dynamics simulations of crystalline solids at finite temperature: Treatment of the thermal bath

Engineering & Materials Science

• Molecular dynamics 99%
• Crystalline materials 93%
• Boundary conditions 67%
• Atoms 61%
• Computer simulation 48%
• Phonons 46%
• Hot Temperature 42%
• Temperature 35%
• Thermal energy 29%
• Iron 26%
• Data storage equipment 18%

Physics & Astronomy

• baths 79%
• molecular dynamics 64%
• boundary conditions 63%
• formalism 42%
• three dimensional models 34%
• simulation 33%
• thermal energy 30%
• atoms 29%
• temperature 26%
• iron 21%
• formulations 20%
• phonons 20%
• decay 16%

Chemical Compounds

• Phonon 100%
• Reflection 70%
• Molecular Dynamics 65%
• Simulation 56%
• Energy 41%
• Application 27%