Keyphrases
Subsystem Density Functional Theory
43%
Subsystem DFT
26%
Excited States
22%
Frozen-density Embedding
21%
Density Functional Theory
21%
Orbital-free Density Functional Theory
20%
Explicitly Correlated Gaussian Functions
19%
Kinetic Energy Functional
18%
Born-Oppenheimer
18%
Time-dependent Density Functional Theory
15%
Semilocal
14%
Condensed Phase
14%
Potential Energy Surface
13%
Electron Density
13%
Hole Transport
12%
Electronic Structure
12%
DFT Simulation
12%
Liquid Water
12%
Potential Energy Curves
11%
Kohn-Sham Density Functional Theory
11%
Non-adiabatic
11%
Charge Transfer
11%
Orbital-free DFT
10%
Variational
9%
Wave Function
9%
Water Molecule
9%
Constrained DFT
9%
Aluminum Oxide
9%
Al2O3 Surface
8%
Excitation Energy
8%
Kohn-Sham
8%
Electronic Structure Methods
8%
Isotopologues
8%
Variational Calculations
8%
All-electron
8%
Density Functional Calculations
7%
Low-lying Excited States
7%
Optical Spectra
7%
Ab Initio Molecular Dynamics Simulation
7%
Transition Energy
7%
Electronic Properties
7%
Many-body
7%
Density Embedding
7%
Ionization Potential
7%
Nonlocal Kinetics
7%
Electronic Structure Calculations
7%
Kinetic Energy
7%
Solvate
6%
Transfer Reactions
6%
Electronic Coupling
6%
Chemistry
Density Functional Theory
100%
Gaussian Distribution
29%
Electronic State
27%
Excited State
22%
Ground State
20%
Kinetic Energy
20%
Molecular Dynamics
17%
Potential Energy Surface
17%
electronics
16%
Condensed Phase
13%
Potential Energy
11%
Electron Density
11%
dimer
10%
Wave Function
10%
Liquid Water
9%
Transfer Reaction
9%
Electron-Hole Pair
8%
Hydrogen
7%
Donor
7%
Ionization Potential
7%
Time-Dependent Density Functional Theory
7%
DNA
6%
Molybdenum Disulfide
6%
Hole Transport
5%
Metrology
5%
Density Matrix
5%
Spectroscopy
5%
Van Der Waals Force
5%
Energy Transfer
5%
Intermolecular Force
5%
Atomic Collision
5%
