: We present PyCDFT, a Python package to compute diabatic states using constrained density functional theory (CDFT). PyCDFT provides an object-oriented, customizable implementation of CDFT, and allows for both single-point self-consistent-field calculations and geometry optimizations. PyCDFT is designed to interface with existing density functional theory (DFT) codes to perform CDFT calculations where constraint potentials are added to the Kohn-Sham Hamiltonian. Here, we demonstrate the use of PyCDFT by performing calculations with a massively parallel first-principles molecular dynamics code, Qbox, and we benchmark its accuracy by computing the electronic coupling between diabatic states for a set of organic molecules. We show that PyCDFT yields results in agreement with existing implementations and is a robust and flexible package for performing CDFT calculations. The program is available at https://dx.doi.org/10.5281/zenodo.3821097.

PyCDFT: A Python package for constrained density functional theory / Ma, He; Wang, Wennie; Kim, Siyoung; Cheng, Man-Hin; Govoni, Marco; Galli, Giulia. - In: JOURNAL OF COMPUTATIONAL CHEMISTRY. - ISSN 1096-987X. - 41:20(2020), pp. 1859-1867. [10.1002/jcc.26354]

PyCDFT: A Python package for constrained density functional theory

Govoni, Marco;
2020

Abstract

: We present PyCDFT, a Python package to compute diabatic states using constrained density functional theory (CDFT). PyCDFT provides an object-oriented, customizable implementation of CDFT, and allows for both single-point self-consistent-field calculations and geometry optimizations. PyCDFT is designed to interface with existing density functional theory (DFT) codes to perform CDFT calculations where constraint potentials are added to the Kohn-Sham Hamiltonian. Here, we demonstrate the use of PyCDFT by performing calculations with a massively parallel first-principles molecular dynamics code, Qbox, and we benchmark its accuracy by computing the electronic coupling between diabatic states for a set of organic molecules. We show that PyCDFT yields results in agreement with existing implementations and is a robust and flexible package for performing CDFT calculations. The program is available at https://dx.doi.org/10.5281/zenodo.3821097.
2020
41
20
1859
1867
PyCDFT: A Python package for constrained density functional theory / Ma, He; Wang, Wennie; Kim, Siyoung; Cheng, Man-Hin; Govoni, Marco; Galli, Giulia. - In: JOURNAL OF COMPUTATIONAL CHEMISTRY. - ISSN 1096-987X. - 41:20(2020), pp. 1859-1867. [10.1002/jcc.26354]
Ma, He; Wang, Wennie; Kim, Siyoung; Cheng, Man-Hin; Govoni, Marco; Galli, Giulia
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/1295272
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