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Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations
Mohan Chen
, Junchao Xia
, Chen Huang
, Johannes M. Dieterich
, Linda Hung
, Ilgyou Shin
,
Emily A. Carter
Andlinger Center for Energy & the Environment
Chemistry
Mathematics
Mechanical & Aerospace Engineering
Princeton Materials Institute
Research output
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Contribution to journal
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Article
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peer-review
74
Scopus citations
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Chemistry
Density Functional Theory
100%
Electronic State
100%
Molecular Dynamics
100%
Kinetic Energy
100%
Electron Density
30%
Statistical Ensemble
23%
Transition Metals
23%
Pseudopotential
23%
Ground State
15%
Aluminum
7%
First Principle
7%
Quantum Mechanics
7%
Periodic Boundary Condition
7%
Lithium
7%
Magnesium
7%
Electron Localization
7%
Keyphrases
Advanced Programme
100%
New Kinetic Energy
23%
Aluminum-lithium Alloy
7%
Ewald Method
7%
API Interface
7%
Parallel Mode
7%
Cutoff Function
7%
Molecular Spin
7%
Electron Localization Function
7%
Standard Compliance
7%
Large Module
7%
Force Evaluation
7%
Default Settings
7%
Broyden-Fletcher-Goldfarb-Shanno
7%
Chemical Engineering
Transition Metal
100%
Engineering
Output File
7%
Electron Ground State Energy
7%
Mathematics
Localization Function
5%
Output File
5%
Physics
Streamlining
7%