PyCDFT: A Python package for constrained density functional theory

H Ma, W Wang, S Kim, MH Cheng… - Journal of …, 2020 - Wiley Online Library
Abstract We present PyCDFT, a Python package to compute diabatic states using
constrained density functional theory (CDFT). PyCDFT provides an object‐oriented …
被引用次数：13 相关文章
[PDF] researchgate.net

[PDF][PDF] PyCDFT: A Python package for constrained density functional theory

H Ma, W Wang, S Kim, MH Cheng… - arXiv preprint arXiv …, 2020 - researchgate.net
Abstract We present PyCDFT, a Python package to compute diabatic states using
constrained density functional theory (CDFT). PyCDFT provides an object-oriented …

PyCDFT: A Python package for constrained density functional theory

H Ma, W Wang, S Kim, MH Cheng, M Govoni… - Journal of Computational …, 2020 - osti.gov
Abstract We present PyCDFT, a Python package to compute diabatic states using
constrained density functional theory (CDFT). PyCDFT provides an object‐oriented …

PyCDFT: A Python package for constrained density functional theory

H Ma, W Wang, S Kim, MH Cheng, M Govoni… - arXiv preprint arXiv …, 2020 - arxiv.org
We present PyCDFT, a Python package to compute diabatic states using constrained
density functional theory (CDFT). PyCDFT provides an object-oriented, customizable …

PyCDFT: A Python package for constrained density functional theory.

H Ma, W Wang, S Kim, MH Cheng… - Journal of …, 2020 - europepmc.org
We present PyCDFT, a Python package to compute diabatic states using constrained
density functional theory (CDFT). PyCDFT provides an object-oriented, customizable …

PyCDFT: A Python package for constrained density functional theory

H Ma, W Wang, S Kim, MH Cheng, M Govoni… - arXiv e …, 2020 - ui.adsabs.harvard.edu
Abstract We present PyCDFT, a Python package to compute diabatic states using
constrained density functional theory (CDFT). PyCDFT provides an object-oriented …

[引用][C] PyCDFT: A Python package for constrained density functional theory

H Ma, W Wang, S Kim, MH Cheng… - Journal of …, 2020 - research-collection.ethz.ch
PyCDFT: A Python package for constrained density functional theory - Research Collection
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[PDF] nsf.gov

[PDF][PDF] PyCDFT: A Python package for constrained density functional theory

H Ma, W Wang, S Kim, MH Cheng, M Govoni… - arXiv preprint arXiv …, 2020 - par.nsf.gov
Abstract We present PyCDFT, a Python package to compute diabatic states using
constrained density functional theory (CDFT). PyCDFT provides an object-oriented …

PyCDFT: A Python package for constrained density functional theory

M He, W Wang, S Kim, MH Cheng, M Govoni… - JOURNAL OF …, 2020 - iris.unimore.it
: We present PyCDFT, a Python package to compute diabatic states using constrained
density functional theory (CDFT). PyCDFT provides an object-oriented, customizable …

PyCDFT: A Python package for constrained density functional theory

H Ma, W Wang, S Kim, MH Cheng… - Journal of …, 2020 - pubmed.ncbi.nlm.nih.gov
We present PyCDFT, a Python package to compute diabatic states using constrained
density functional theory (CDFT). PyCDFT provides an object-oriented, customizable …