Inq, a Modern GPU-Accelerated Computational Framework for (Time-Dependent) Density Functional Theory
Xavier Andrade
1
,
Alexey Kartsev
2
,
Jun Xiao
2
,
A.M. Lindenberg
2
,
Liang Tan
3
,
Tadashi Ogitsu
1
,
Alfredo A. Correa
1
Publication type: Journal Article
Publication date: 2021-11-02
scimago Q1
wos Q1
SJR: 1.482
CiteScore: 9.8
Impact factor: 5.5
ISSN: 15499618, 15499626
PubMed ID:
34726888
Physical and Theoretical Chemistry
Computer Science Applications
Abstract
We present inq, a new implementation of density functional theory (DFT) and time-dependent DFT (TDDFT) written from scratch to work on graphic processing units (GPUs). Besides GPU support, inq makes use of modern code design features and takes advantage of newly available hardware. By designing the code around algorithms, rather than against specific implementations and numerical libraries, we aim to provide a concise and modular code. The result is a fairly complete DFT/TDDFT implementation in roughly 12 000 lines of open-source C++ code representing a modular platform for community-driven application development on emerging high-performance computing architectures.
Found
Nothing found, try to update filter.
Found
Nothing found, try to update filter.
Top-30
Journals
|
1
2
|
|
|
Journal of Chemical Theory and Computation
2 publications, 9.52%
|
|
|
Computer Physics Communications
2 publications, 9.52%
|
|
|
Physics of Plasmas
2 publications, 9.52%
|
|
|
APL Computational Physics
2 publications, 9.52%
|
|
|
MRS Communications
1 publication, 4.76%
|
|
|
Wiley Interdisciplinary Reviews: Computational Molecular Science
1 publication, 4.76%
|
|
|
RSC Advances
1 publication, 4.76%
|
|
|
Journal of the American Chemical Society
1 publication, 4.76%
|
|
|
Machine Learning: Science and Technology
1 publication, 4.76%
|
|
|
Journal of Chemical Physics
1 publication, 4.76%
|
|
|
npj Computational Materials
1 publication, 4.76%
|
|
|
Electronic Structure
1 publication, 4.76%
|
|
|
Physical Review E
1 publication, 4.76%
|
|
|
Journal of Materials Science
1 publication, 4.76%
|
|
|
Journal of Physical Chemistry Letters
1 publication, 4.76%
|
|
|
Lecture Notes in Computer Science
1 publication, 4.76%
|
|
|
1
2
|
Publishers
|
1
2
3
4
5
|
|
|
AIP Publishing
5 publications, 23.81%
|
|
|
American Chemical Society (ACS)
4 publications, 19.05%
|
|
|
Springer Nature
3 publications, 14.29%
|
|
|
Elsevier
2 publications, 9.52%
|
|
|
IOP Publishing
2 publications, 9.52%
|
|
|
Cambridge University Press
1 publication, 4.76%
|
|
|
Wiley
1 publication, 4.76%
|
|
|
Royal Society of Chemistry (RSC)
1 publication, 4.76%
|
|
|
Institute of Electrical and Electronics Engineers (IEEE)
1 publication, 4.76%
|
|
|
American Physical Society (APS)
1 publication, 4.76%
|
|
|
1
2
3
4
5
|
- We do not take into account publications without a DOI.
- Statistics recalculated weekly.
Are you a researcher?
Create a profile to get free access to personal recommendations for colleagues and new articles.
Metrics
21
Total citations:
21
Citations from 2024:
16
(76.19%)
Cite this
GOST |
RIS |
BibTex |
MLA
Cite this
GOST
Copy
Andrade X. et al. Inq, a Modern GPU-Accelerated Computational Framework for (Time-Dependent) Density Functional Theory // Journal of Chemical Theory and Computation. 2021. Vol. 17. No. 12. pp. 7447-7467.
GOST all authors (up to 50)
Copy
Andrade X., Pemmaraju C. D., Kartsev A., Xiao J., Lindenberg A., Rajpurohit S., Tan L., Ogitsu T., Correa A. A. Inq, a Modern GPU-Accelerated Computational Framework for (Time-Dependent) Density Functional Theory // Journal of Chemical Theory and Computation. 2021. Vol. 17. No. 12. pp. 7447-7467.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1021/acs.jctc.1c00562
UR - https://doi.org/10.1021/acs.jctc.1c00562
TI - Inq, a Modern GPU-Accelerated Computational Framework for (Time-Dependent) Density Functional Theory
T2 - Journal of Chemical Theory and Computation
AU - Andrade, Xavier
AU - Pemmaraju, Chaitanya D.
AU - Kartsev, Alexey
AU - Xiao, Jun
AU - Lindenberg, A.M.
AU - Rajpurohit, Sangeeta
AU - Tan, Liang
AU - Ogitsu, Tadashi
AU - Correa, Alfredo A.
PY - 2021
DA - 2021/11/02
PB - American Chemical Society (ACS)
SP - 7447-7467
IS - 12
VL - 17
PMID - 34726888
SN - 1549-9618
SN - 1549-9626
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{2021_Andrade,
author = {Xavier Andrade and Chaitanya D. Pemmaraju and Alexey Kartsev and Jun Xiao and A.M. Lindenberg and Sangeeta Rajpurohit and Liang Tan and Tadashi Ogitsu and Alfredo A. Correa},
title = {Inq, a Modern GPU-Accelerated Computational Framework for (Time-Dependent) Density Functional Theory},
journal = {Journal of Chemical Theory and Computation},
year = {2021},
volume = {17},
publisher = {American Chemical Society (ACS)},
month = {nov},
url = {https://doi.org/10.1021/acs.jctc.1c00562},
number = {12},
pages = {7447--7467},
doi = {10.1021/acs.jctc.1c00562}
}
Cite this
MLA
Copy
Andrade, Xavier, et al. “Inq, a Modern GPU-Accelerated Computational Framework for (Time-Dependent) Density Functional Theory.” Journal of Chemical Theory and Computation, vol. 17, no. 12, Nov. 2021, pp. 7447-7467. https://doi.org/10.1021/acs.jctc.1c00562.