Keyphrases
Pair Density Functional Theory
100%
Multi-configuration
100%
Pair Approximation
100%
Complete Active Space Self-consistent Field (CASSCF)
83%
Wave Function
50%
Self-consistent Field Theory
50%
Bond Dissociation Energy
33%
Density Functional Theory
16%
Density Functional
16%
Electronic Energy
16%
Electronic Wave Functions
16%
Structural Properties
16%
Configuration Interaction
16%
Second-order Perturbation Theory
16%
Correlation Energy
16%
Electron Density
16%
Pair Density
16%
Kinetic Energy
16%
Large Systems
16%
Kohn-Sham Density Functional Theory
16%
Diatomic Molecules
16%
Computational Cost
16%
C-H Bond
16%
Reaction Barrier
16%
CASPT2
16%
Dynamic Correlation
16%
Active Space
16%
Open-shell Singlet
16%
Good Accuracy
16%
Reference Wave
16%
Electron Kinetic Energy
16%
Coulomb Energy
16%
Pericyclic Reactions
16%
Triatomic Molecule
16%
Interaction Space
16%
Top Pair
16%
Exchange-correlation Potential
16%
Structural Bonding
16%
High Efficiency
16%
Small Fraction
16%
Chemistry
Density Functional Theory
100%
CASSCF Calculation
62%
electronics
50%
Wave Function
50%
Field Theory
37%
Dissociation Energy
25%
Configuration Interaction
12%
k·p perturbation theory
12%
Electron Correlation Energy
12%
Diatomic Molecule
12%
Multi-Configuration Self-Consistent Field Calculation
12%
Pericyclic Reaction
12%
Exchange-Correlation Potential
12%
Perturbation Theory
12%
Hydrogen Bond
12%
Kinetic Energy
12%
Engineering
Energy Engineering
100%
Pair Approximation
100%
Good Accuracy
20%
Computational Cost
20%
Structural Property
20%
Exchange-Correlation Potential
20%
Dissociation Energy of Bond
20%