Keyphrases
Density Functional
100%
Condensed Phase
100%
Quantum Espresso
100%
Embedding Theory
100%
Functional Embeddings
100%
Ab Initio Molecular Dynamics Simulation
42%
Phase System
42%
Bulk Liquid
42%
Electronic Structure
28%
Liquid Water
28%
Water Molecule
28%
Molecular Crystals
28%
Frozen-density Embedding
28%
Subsystem Density Functional Theory
28%
Materials Science
14%
Liquid Crystal
14%
Order of Magnitude
14%
System of Interest
14%
Density Functional Theory
14%
Physics Science
14%
Heterogeneous Catalyst
14%
Layer-specific
14%
Embedding Method
14%
Overall Time
14%
Hierarchical Parallelism
14%
Semilocal
14%
Parallel Scaling
14%
Supercells
14%
Weakly Interacting
14%
Solvate
14%
Polypeptide
14%
First Brillouin Zone
14%
Pentacene
14%
Biomolecule Solvation
14%
Molecular Liquids
14%
Time-to-solution
14%
Engineering
Computer Simulation
100%
Phase System
100%
Bulk Liquid
100%
Biomolecule
33%
Model System
33%
Applicability
33%
Pentacene
33%
Supercell
33%
Brillouin Zone
33%
Quantum Source
33%
Chemistry
Density Functional Theory
100%
Condensed Phase
100%
Molecular Dynamics
42%
Electronic State
28%
Molecular Crystal
28%
Liquid Water
28%
Chemistry
14%
Liquid Crystal
14%
Heterogeneous Catalyst
14%
Solvation
14%
Pentacene
14%
Polypeptide
14%
Brillouin Zone
14%
Computer Science
Open Source
100%
Density Functional Theory
100%
Embedding Theory
100%
Molecular Dynamics Simulation
42%
Parallelization
14%
Material Science
Density
100%
Liquid Water
33%
Electronic Structure
33%
Molecular Crystal
33%
Liquid Crystal
16%
Mechanical Strength
16%
Solvation
16%