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Shiv Upadhyay
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Journal Articles

cclib 2.0: An updated architecture for interoperable computational chemistry

Eric Berquist, Amanda Dumi, Shiv Upadhyay, Omri D. Abarbanel, Minsik Cho, Sagar Gaur, Victor Hugo Cano Gil, Geoffrey R. Hutchison, Oliver S. Lee, Andrew S. Rosen, Sanjeed Schamnad, Felipe S. S. Schneider, Casper Steinmann, Maxim Stolyarchuk, Jonathon E. Vandezande, Weronika Zak, Karol M. Langner
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 042501 (2024)
https://doi.org/10.1063/5.0216778
Published: July 2024
View article titled, cclib 2.0: An updated architecture for interoperable computational chemistry
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Journal Articles

The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations

Amanda Dumi, Shiv Upadhyay, Leonardo Bernasconi, Hyeondeok Shin, Anouar Benali, Kenneth D. Jordan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 144702 (2022)
https://doi.org/10.1063/5.0085982
Published: April 2022
View article titled, The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations
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Includes: Supplementary data
Journal Articles

The role of high-order electron correlation effects in a model system for non-valence correlation-bound anions

Shiv Upadhyay, Amanda Dumi, James Shee, Kenneth D. Jordan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 224118 (2020)
https://doi.org/10.1063/5.0030942
Published: December 2020
View article titled, The role of high-order electron correlation effects in a model system for non-valence correlation-bound anions
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Includes: Supplementary data
Journal Articles

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 J. 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 R. 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 Yu. Sokolov, Garnet Kin-Lic Chan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 024109 (2020)
https://doi.org/10.1063/5.0006074
Published: July 2020
View article titled, Recent developments in the P<sc>y</sc>SCF program package
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Journal Articles

QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo

Editor’s Pick
P. R. C. Kent, Abdulgani Annaberdiyev, Anouar Benali, M. Chandler Bennett, Edgar Josué Landinez Borda, Peter Doak, Hongxia Hao, Kenneth D. Jordan, Jaron T. Krogel, Ilkka Kylänpää, Joonho Lee, Ye Luo, Fionn D. Malone, Cody A. Melton, Lubos Mitas, Miguel A. Morales, Eric Neuscamman, Fernando A. Reboredo, Brenda Rubenstein, Kayahan Saritas, Shiv Upadhyay, Guangming Wang, Shuai Zhang, Luning Zhao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 174105 (2020)
https://doi.org/10.1063/5.0004860
Published: May 2020
View article titled, QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo
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