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Keyphrases
Pair Density Functional Theory
100%
Pair Approximation
100%
Separated Pair
100%
Multi-configuration
66%
Complete Active Space Self-consistent Field
55%
Wave Function
33%
Self-consistent Field Theory
33%
Bond Dissociation Energy
22%
Density Functional Theory
11%
Density Functional
11%
Electronic Energy
11%
Electronic Wave Functions
11%
Structural Properties
11%
Configuration Interaction
11%
Correlation Energy
11%
Electron Density
11%
Pair Density
11%
Kinetic Energy
11%
Large Systems
11%
Kohn-Sham Density Functional Theory
11%
Diatomic Molecules
11%
Exchange-correlation Functionals
11%
Computational Cost
11%
C-H Bond
11%
Reaction Barrier
11%
CASPT2
11%
Dynamic Correlation
11%
Active Space
11%
Open-shell Singlet
11%
Good Accuracy
11%
Reference Wave
11%
Coulomb Energy
11%
Pericyclic Reactions
11%
Triatomic Molecule
11%
Interaction Space
11%
Top Pair
11%
Structural Bonding
11%
Small Fraction
11%
Highly Efficient
11%
Second-order Perturbation Theory
11%
Electronic Kinetics
11%
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%
Diatomics
12%
Multi-Configuration Self-Consistent Field Calculation
12%
Kinetic Energy
12%
Pericyclic Reaction
12%
Exchange-Correlation Potential
12%
Perturbation Theory
12%