Recent developments in the PySCF program package

Qiming Sun; Xing Zhang; Samragni Banerjee; Peng Bao; Marc Barbry; Nick S. Blunt; Nikolay A. Bogdanov; George H. Booth; Jia Chen; Zhi-Hao Cui; Janus Juul Eriksen; Yang Gao; Sheng Guo; Jan Hermann; Matthew R. Hermes; Kevin Koh; Peter Koval; Susi Lehtola; Zhendong Li; Junzi Liu; Narbe Mardirossian; James D. McClain; Mario Motta; Bastien Mussard; Hung Q. Pham; Artem Pulkin; Wirawan Purwanto; Paul J. Robinson; Enrico Ronca; Elvira Sayfutyarova; Maximilian Scheurer; Henry F. Schurkus; James E. T. Smith; Chong Sun; Shi-Ning Sun; Shiv Upadhyay; Lucas K. Wagner; Xiao Wang; Alec White; James Daniel Whitfield; Mark J. Williamson; Sebastian Wouters; Jun Yang; Jason M. Yu; Tianyu Zhu; Timothy C. Berkelbach; Sandeep Sharma; Alexander Sokolov; Garnet Kin-Lic Chan

doi:10.1063/5.0006074

Recent developments in the PySCF program package

Qiming Sun, Xing Zhang, Samragni Banerjee, Peng Bao, Marc Barbry, Nick S. Blunt, Nikolay A. Bogdanov, George H. Booth, Jia Chen, Zhi-Hao Cui, Janus Juul Eriksen, Yang Gao, Sheng Guo, Jan Hermann, Matthew R. Hermes, Kevin Koh, Peter Koval, Susi Lehtola, Zhendong Li, Junzi LiuNarbe Mardirossian, James D. McClain, Mario Motta, Bastien Mussard, Hung Q. Pham, Artem Pulkin, Wirawan Purwanto, Paul J. Robinson, Enrico Ronca, Elvira Sayfutyarova, Maximilian Scheurer, Henry F. Schurkus, James E. T. Smith, Chong Sun, Shi-Ning Sun, Shiv Upadhyay, Lucas K. Wagner, Xiao Wang, Alec White, James Daniel Whitfield, Mark J. Williamson, Sebastian Wouters, Jun Yang, Jason M. Yu, Tianyu Zhu, Timothy C. Berkelbach, Sandeep Sharma, Alexander Sokolov, Garnet Kin-Lic Chan

Kemian osasto

Tutkimustuotos: Artikkelijulkaisu › Artikkeli › Tieteellinen › vertaisarvioitu

Alkuperäiskieli	englanti
Artikkeli	024109
Lehti	Journal of Chemical Physics
Vuosikerta	153
Numero	2
Sivumäärä	20
ISSN	0021-9606
DOI - pysyväislinkit	https://doi.org/10.1063/5.0006074
Tila	Julkaistu - 14 heinäk. 2020
OKM-julkaisutyyppi	A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä, vertaisarvioitu

Tieteenalat

114 Fysiikka
116 Kemia

Pääsy asiakirjaan

10.1063/5.0006074

5.0006074Lopullinen julkaistu versio, 4,96 MB

https://arxiv.org/pdf/2002.12531

Siteeraa tätä

Sun, Q., Zhang, X., Banerjee, S., Bao, P., Barbry, M., Blunt, N. S., Bogdanov, N. A., Booth, G. H., Chen, J., Cui, Z.-H., Eriksen, J. J., Gao, Y., Guo, S., Hermann, J., Hermes, M. R., Koh, K., Koval, P., Lehtola, S., Li, Z., ... Chan, G. K.-L. (2020). Recent developments in the PySCF program package. Journal of Chemical Physics, 153(2), Artikkeli 024109. https://doi.org/10.1063/5.0006074

@article{150b1a6ac8fd4dbaaa69f986bd420271,

title = "Recent developments in the PySCF program package",

keywords = "COUPLED-CLUSTER METHOD, ELECTRIC-FIELD-GRADIENT, DENSITY-FUNCTIONAL CALCULATIONS, BATH CONFIGURATION-INTERACTION, TRANSITION-METAL-COMPLEXES, HARTREE-FOCK, ATOMIC ORBITALS, AB-INITIO, G-TENSOR, PERTURBATION-THEORY, 114 Physical sciences, 116 Chemical sciences",

author = "Qiming Sun and Xing Zhang and Samragni Banerjee and Peng Bao and Marc Barbry and Blunt, {Nick S.} and Bogdanov, {Nikolay A.} and Booth, {George H.} and Jia Chen and Zhi-Hao Cui and Eriksen, {Janus Juul} and Yang Gao and Sheng Guo and Jan Hermann and Hermes, {Matthew R.} and Kevin Koh and Peter Koval and Susi Lehtola and Zhendong Li and Junzi Liu and Narbe Mardirossian and McClain, {James D.} and Mario Motta and Bastien Mussard and Pham, {Hung Q.} and Artem Pulkin and Wirawan Purwanto and Robinson, {Paul J.} and Enrico Ronca and Elvira Sayfutyarova and Maximilian Scheurer and Schurkus, {Henry F.} and Smith, {James E. T.} and Chong Sun and Shi-Ning Sun and Shiv Upadhyay and Wagner, {Lucas K.} and Xiao Wang and Alec White and Whitfield, {James Daniel} and Williamson, {Mark J.} and Sebastian Wouters and Jun Yang and Yu, {Jason M.} and Tianyu Zhu and Berkelbach, {Timothy C.} and Sandeep Sharma and Alexander Sokolov and Chan, {Garnet Kin-Lic}",

year = "2020",

month = jul,

day = "14",

doi = "10.1063/5.0006074",

language = "English",

volume = "153",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "AVS",

number = "2",

}

Sun, Q, Zhang, X, Banerjee, S, Bao, P, Barbry, M, Blunt, NS, Bogdanov, NA, Booth, GH, Chen, J, Cui, Z-H, Eriksen, JJ, Gao, Y, Guo, S, Hermann, J, Hermes, MR, Koh, K, Koval, P, Lehtola, S, Li, Z, Liu, J, Mardirossian, N, McClain, JD, Motta, M, Mussard, B, Pham, HQ, Pulkin, A, Purwanto, W, Robinson, PJ, Ronca, E, Sayfutyarova, E, Scheurer, M, Schurkus, HF, Smith, JET, Sun, C, Sun, S-N, Upadhyay, S, Wagner, LK, Wang, X, White, A, Whitfield, JD, Williamson, MJ, Wouters, S, Yang, J, Yu, JM, Zhu, T, Berkelbach, TC, Sharma, S, Sokolov, A & Chan, GK-L 2020, 'Recent developments in the PySCF program package', Journal of Chemical Physics, Vuosikerta 153, Nro 2, 024109. https://doi.org/10.1063/5.0006074

TY - JOUR

T1 - Recent developments in the PySCF program package

AU - Sun, Qiming

AU - Zhang, Xing

AU - Banerjee, Samragni

AU - Bao, Peng

AU - Barbry, Marc

AU - Blunt, Nick S.

AU - Bogdanov, Nikolay A.

AU - Booth, George H.

AU - Chen, Jia

AU - Cui, Zhi-Hao

AU - Eriksen, Janus Juul

AU - Gao, Yang

AU - Guo, Sheng

AU - Hermann, Jan

AU - Hermes, Matthew R.

AU - Koh, Kevin

AU - Koval, Peter

AU - Lehtola, Susi

AU - Li, Zhendong

AU - Liu, Junzi

AU - Mardirossian, Narbe

AU - McClain, James D.

AU - Motta, Mario

AU - Mussard, Bastien

AU - Pham, Hung Q.

AU - Pulkin, Artem

AU - Purwanto, Wirawan

AU - Robinson, Paul J.

AU - Ronca, Enrico

AU - Sayfutyarova, Elvira

AU - Scheurer, Maximilian

AU - Schurkus, Henry F.

AU - Smith, James E. T.

AU - Sun, Chong

AU - Sun, Shi-Ning

AU - Upadhyay, Shiv

AU - Wagner, Lucas K.

AU - Wang, Xiao

AU - White, Alec

AU - Whitfield, James Daniel

AU - Williamson, Mark J.

AU - Wouters, Sebastian

AU - Yang, Jun

AU - Yu, Jason M.

AU - Zhu, Tianyu

AU - Berkelbach, Timothy C.

AU - Sharma, Sandeep

AU - Sokolov, Alexander

AU - Chan, Garnet Kin-Lic

PY - 2020/7/14

Y1 - 2020/7/14

KW - COUPLED-CLUSTER METHOD

KW - ELECTRIC-FIELD-GRADIENT

KW - DENSITY-FUNCTIONAL CALCULATIONS

KW - BATH CONFIGURATION-INTERACTION

KW - TRANSITION-METAL-COMPLEXES

KW - HARTREE-FOCK

KW - ATOMIC ORBITALS

KW - AB-INITIO

KW - G-TENSOR

KW - PERTURBATION-THEORY

KW - 114 Physical sciences

KW - 116 Chemical sciences

U2 - 10.1063/5.0006074

DO - 10.1063/5.0006074

M3 - Article

SN - 0021-9606

VL - 153

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 2

M1 - 024109

ER -