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PyCDFT : A Python package for constrained density functional theory.
He Ma
Wennie Wang
Siyoung Kim
Man-Hin Cheng
Marco Govoni
Giulia Galli
Published in:
J. Comput. Chem. (2020)
Keyphrases
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theoretical framework
theoretical basis
real time
image sequences
programming language
information theory
website
objective function
object oriented
open source
graphical user interface
general theory
density distribution