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Shiv Upadhyay

university of washington

8H-index
24Paper Count
1.2KCitation Count
Published Papers 11
Publication Date
Numerically exact configuration interaction at quadrillion-determinant scale
err2025-12-10
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errOAAI
errAgam Shayit; Can Liao; Shiv Upadhyay; Hang Hu; Tianyuan Zhang; A. Eugene DePrince III; Chao Yang; Xiaosong Li
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A Comparison of Electronic Structure Methods for Predicting the Hydrogenation Energies of Candidate Molecules for Hydrogen Storage
err2025-11-01
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PREAI
errDumi, Amanda; Upadhyay, Shiv; Harb, Hassan; Assary, Rajeev S.; Sorescu, Dan C.; Jordan, Kenneth D.; Benali, Anouar
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Time-resolved vibronic spectra with nuclear-electronic orbital time-dependent configuration interaction
err2025-01-29
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PREAI
errGarner, Scott M.; Upadhyay, Shiv; Li, Xiaosong; Hammes-Schiffer, Sharon
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cclib 2.0: An updated architecture for interoperable computational chemistry
err2024-07-25
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errOAAI
errBerquist, Eric; Dumi, Amanda; Upadhyay, Shiv; Abarbanel, Omri D.; Cho, Minsik; Gaur, Sagar; Gil, Victor Hugo Cano; Hutchison, Geoffrey R.; Lee, Oliver S.; Rosen, Andrew S.; Schamnad, Sanjeed; Schneider, Felipe S. S.; Steinmann, Casper; Stolyarchuk, Maxim; Vandezande, Jonathon E.; Zak, Weronika; Langner, Karol M.
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The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations
err2022-04-13
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errOAAI
errDumi, Amanda; Upadhyay, Shiv; Bernasconi, Leonardo; Shin, Hyeondeok; Benali, Anouar; Jordan, Kenneth D.
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Recent developments in the PySCF program package
err2020-07-09
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errOAAI
errSun, Qiming; Zhang, Xing; Banerjee, Samragni; Bao, Peng; Barbry, Marc; Blunt, Nick S.; Bogdanov, Nikolay A.; Booth, George H.; Chen, Jia; Cui, Zhi-Hao; Eriksen, Janus Juul; Gao, Yang; Guo, Sheng; Hermann, Jan; Hermes, Matthew R.; Koh, Kevin; Koval, Peter; Lehtola, Susi; Li, Zhendong; Liu, Junzi; Mardirossian, Narbe; McClain, James D.; Motta, Mario; Mussard, Bastien; Pham, Hung Q.; Pulkin, Artem; Purwanto, Wirawan; Robinson, Paul J.; Ronca, Enrico; Sayfutyarova, Elvira; Scheurer, Maximilian; Schurkus, Henry F.; Smith, James E. T.; Sun, Chong; Sun, Shi-Ning; Upadhyay, Shiv; Wagner, Lucas K.; Wang, Xiao; White, Alec; Whitfield, James Daniel; Williamson, Mark J.; Wouters, Sebastian; Yang, Jun; Yu, Jason M.; Zhu, Tianyu; Berkelbach, Timothy C.; Sharma, Sandeep; Sokolov, Alexander; Chan, Garnet Kin-Lic
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QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo
err2020-05-04
err109
errOAAI
errKent, P. R. C.; Annaberdiyev, Abdulgani; Benali, Anouar; Bennett, M. Chandler; Borda, Edgar Josue Landinez; Doak, Peter; Hao, Hongxia; Jordan, Kenneth D.; Krogel, Jaron T.; Kylanpaa, Ilkka; Lee, Joonho; Luo, Ye; Malone, Fionn D.; Melton, Cody A.; Mitas, Lubos; Morales, Miguel A.; Neuscamman, Eric; Reboredo, Fernando A.; Rubenstein, Brenda; Saritas, Kayahan; Upadhyay, Shiv; Wang, Guangming; Zhang, Shuai; Zhao, Luning
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