PyCDFT : A Python package for constrained density functional theory
© 2020 Wiley Periodicals, Inc..
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.
| Medienart: |
E-Artikel |
|---|
| Erscheinungsjahr: |
2020 |
|---|---|
| Erschienen: |
2020 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:41 |
|---|---|
| Enthalten in: |
Journal of computational chemistry - 41(2020), 20 vom: 30. Juli, Seite 1859-1867 |
| Sprache: |
Englisch |
|---|
| Beteiligte Personen: |
Ma, He [VerfasserIn] |
|---|
| Links: |
|---|
| Themen: |
Charge transfer |
|---|
| Anmerkungen: |
Date Revised 17.06.2020 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
|---|
| doi: |
10.1002/jcc.26354 |
|---|
| funding: |
|
|---|---|
| Förderinstitution / Projekttitel: |
|
| PPN (Katalog-ID): |
NLM310769051 |
|---|
| LEADER | 01000naa a22002652 4500 | ||
|---|---|---|---|
| 001 | NLM310769051 | ||
| 003 | DE-627 | ||
| 005 | 20231225140814.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 231225s2020 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1002/jcc.26354 |2 doi | |
| 028 | 5 | 2 | |a pubmed24n1035.xml |
| 035 | |a (DE-627)NLM310769051 | ||
| 035 | |a (NLM)32497321 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rakwb | ||
| 041 | |a eng | ||
| 100 | 1 | |a Ma, He |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a PyCDFT |b A Python package for constrained density functional theory |
| 264 | 1 | |c 2020 | |
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a ƒaComputermedien |b c |2 rdamedia | ||
| 338 | |a ƒa Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a Date Revised 17.06.2020 | ||
| 500 | |a published: Print-Electronic | ||
| 500 | |a Citation Status PubMed-not-MEDLINE | ||
| 520 | |a © 2020 Wiley Periodicals, Inc. | ||
| 520 | |a 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 | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a Python | |
| 650 | 4 | |a charge transfer | |
| 650 | 4 | |a constrained density functional theory | |
| 650 | 4 | |a diabatic states | |
| 650 | 4 | |a electronic coupling | |
| 700 | 1 | |a Wang, Wennie |e verfasserin |4 aut | |
| 700 | 1 | |a Kim, Siyoung |e verfasserin |4 aut | |
| 700 | 1 | |a Cheng, Man-Hin |e verfasserin |4 aut | |
| 700 | 1 | |a Govoni, Marco |e verfasserin |4 aut | |
| 700 | 1 | |a Galli, Giulia |e verfasserin |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Journal of computational chemistry |d 1984 |g 41(2020), 20 vom: 30. Juli, Seite 1859-1867 |w (DE-627)NLM098138448 |x 1096-987X |7 nnns |
| 773 | 1 | 8 | |g volume:41 |g year:2020 |g number:20 |g day:30 |g month:07 |g pages:1859-1867 |
| 856 | 4 | 0 | |u http://dx.doi.org/10.1002/jcc.26354 |3 Volltext |
| 912 | |a GBV_USEFLAG_A | ||
| 912 | |a GBV_NLM | ||
| 951 | |a AR | ||
| 952 | |d 41 |j 2020 |e 20 |b 30 |c 07 |h 1859-1867 | ||