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
Тип публикации: Journal Article
Дата публикации: 2021-11-02
scimago Q1
wos Q1
БС1
SJR: 1.482
CiteScore: 9.8
Impact factor: 5.5
ISSN: 15499618, 15499626
PubMed ID:
34726888
Physical and Theoretical Chemistry
Computer Science Applications
Краткое описание
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.
Найдено
Ничего не найдено, попробуйте изменить настройки фильтра.
Найдено
Ничего не найдено, попробуйте изменить настройки фильтра.
Топ-30
Журналы
|
1
2
|
|
|
Journal of Chemical Theory and Computation
2 публикации, 9.52%
|
|
|
Computer Physics Communications
2 публикации, 9.52%
|
|
|
Physics of Plasmas
2 публикации, 9.52%
|
|
|
APL Computational Physics
2 публикации, 9.52%
|
|
|
MRS Communications
1 публикация, 4.76%
|
|
|
Wiley Interdisciplinary Reviews: Computational Molecular Science
1 публикация, 4.76%
|
|
|
RSC Advances
1 публикация, 4.76%
|
|
|
Journal of the American Chemical Society
1 публикация, 4.76%
|
|
|
Machine Learning: Science and Technology
1 публикация, 4.76%
|
|
|
Journal of Chemical Physics
1 публикация, 4.76%
|
|
|
npj Computational Materials
1 публикация, 4.76%
|
|
|
Electronic Structure
1 публикация, 4.76%
|
|
|
Physical Review E
1 публикация, 4.76%
|
|
|
Journal of Materials Science
1 публикация, 4.76%
|
|
|
Journal of Physical Chemistry Letters
1 публикация, 4.76%
|
|
|
Lecture Notes in Computer Science
1 публикация, 4.76%
|
|
|
1
2
|
Издатели
|
1
2
3
4
5
|
|
|
AIP Publishing
5 публикаций, 23.81%
|
|
|
American Chemical Society (ACS)
4 публикации, 19.05%
|
|
|
Springer Nature
3 публикации, 14.29%
|
|
|
Elsevier
2 публикации, 9.52%
|
|
|
IOP Publishing
2 публикации, 9.52%
|
|
|
Cambridge University Press
1 публикация, 4.76%
|
|
|
Wiley
1 публикация, 4.76%
|
|
|
Royal Society of Chemistry (RSC)
1 публикация, 4.76%
|
|
|
Institute of Electrical and Electronics Engineers (IEEE)
1 публикация, 4.76%
|
|
|
American Physical Society (APS)
1 публикация, 4.76%
|
|
|
1
2
3
4
5
|
- Мы не учитываем публикации, у которых нет DOI.
- Статистика публикаций обновляется еженедельно.
Вы ученый?
Создайте профиль, чтобы получать персональные рекомендации коллег, конференций и новых статей.
Метрики
21
Всего цитирований:
21
Цитирований c 2024:
16
(76%)
Цитировать
ГОСТ |
RIS |
BibTex |
MLA
Цитировать
ГОСТ
Скопировать
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.
ГОСТ со всеми авторами (до 50)
Скопировать
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.
Цитировать
RIS
Скопировать
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 -
Цитировать
BibTex (до 50 авторов)
Скопировать
@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}
}
Цитировать
MLA
Скопировать
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.