Engineering
Learning System
100%
Potential Energy
83%
Energy Surface
83%
Fourth Generation
53%
Equilibration
46%
Electronic State
46%
Energy Levels
46%
Electrostatic Force
40%
Single Component
33%
Application Performance
33%
Harmonics
33%
Simulation Environment
33%
Learning Scheme
33%
Covalent
33%
Computational Structure
33%
Ground State
33%
Light-Emitting Diode
33%
Promising Candidate
33%
Solar Cell
33%
Machine Learning Technique
33%
Mechanical Force
33%
Discrete Fourier Transform
33%
Quantum Computation
33%
Integral Approach
33%
Mechanical Stress
33%
Atomistic Simulation
30%
Crystal Structure
22%
Nuclear Energy
20%
Simulation Method
16%
Cell Geometry
16%
Efficient Implementation
16%
Boltzmann Distribution
16%
Band Structure
16%
Geometry Optimization
16%
Global Structure
13%
Interatomic Potential
13%
Computational Cost
13%
Structure Calculation
11%
Electronegativity
11%
Process System
6%
Broad Range
6%
Generality
6%
Limitations
6%
Feature Vector
6%
Matrix Element
6%
Biomolecule
6%
Process Chemical
6%
Dimensional System
6%
Protonation
6%
Carrier Concentration
6%
Keyphrases
Minima Hopping
66%
Structure Prediction
33%
Electrostatic Embedding
33%
Simulation Environment
33%
Local Charge
33%
Ground State Phases
33%
Non-perovskite
33%
Long-range Effect
33%
Isomer Stabilities
33%
Broken Ergodicity
33%
High Efficiency
33%
Charge Equilibration
33%
Swiss National Science Foundation
33%
Atomic Simulation
33%
High-Tc Superconductivity
33%
Lutetium
33%
Ternary Phase Diagram
33%
Particle Mesh
33%
Noise-tolerant
33%
Hellmann-Feynman Theorem
25%
Crystal Structure Prediction
22%
Regret
16%
Financial Support
16%
Inconvenience
16%
Apologizing
16%
Electronic Structure Calculations
11%
Atomic Electronegativity
11%
Silicon Clusters
11%
Atomic Coordination
11%
Germanium Clusters
11%
Stability Trends
11%
Number of Electrons
11%
Cluster Stability
11%
Electronic Descriptors
11%
Superconducting Properties
11%
Electron-phonon
11%
Structural Search
11%
DFT Functionals
11%
BCS Theory
11%
Result Reproducibility
11%
Search Effort
11%
Conventional Superconductivity
11%
All-electron Calculations
11%
Cell Geometry
8%
Multiple Minima
8%
Bulk System
8%
MPI Parallelization
8%
Atomic Cells
8%
Multi-level Parallelism
8%
Force Evaluation
8%
Chemistry
Nuclear Energy
100%
Atomistic Simulation
100%
Electronic State
100%
Charge Distribution
83%
Chemistry
66%
Electrostatic Force
50%
Electrostatic Interaction
50%
Density Functional Theory
38%
First Principle
33%
stability
33%
Sodium Chloride
33%
Interatomic Potential
33%
electronics
22%
Electronegativity
16%
Redox Reactions
16%
Electrostatic Potential
16%
Charge Density
16%
protonation
16%
Electric Potential
16%
Tight Binding Model
16%
Electron Density
16%
Structure Prediction
16%
melt
16%
Potential Energy Surface
16%
Mechanical Stress
11%
formation
5%
Coordination Number
5%
Silicon
5%
Germanium
5%
Bond Length
5%
