Direct determination of electric current in Born-Oppenheimer molecular dynamics

Keyphrases

• Electric Current 100%
• Direct Determination 100%
• Born-Oppenheimer Molecular Dynamics 100%
• Electronic Structure 33%
• Kohn-Sham 33%
• Theory Calculation 33%
• Eigenstates 33%
• Density Functional Perturbation Theory 33%
• Phase Method 33%
• Berry Phase 33%
• Magnesium Oxide 33%
• Electric Current Density 33%
• Born Effective Charge 33%
• Polarization Change 33%
• Adiabatic Variation 33%
• Straightforward Method 33%

Chemistry

• Molecular Dynamics 100%
• Current 100%
• Electronic State 25%
• k·p perturbation theory 25%
• Current Density 25%
• Perturbation Theory 25%