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Measuring Electron Correlation: The Impact of Symmetry and Orbital Transformations
Róbert Izsák, Aleksei V. Ivanov, Nick S. Blunt, Nicole Holzmann, Frank Neese (2023). Measuring Electron Correlation: The Impact of Symmetry and Orbital Transformations. Journal of Chemical Theory and Computation, 19(10), pp. 2703-2720, DOI: 10.1021/acs.jctc.3c00122.
Article169 days agoQuantum computing in pharma: A multilayer embedding approach for near future applications
Róbert Izsák, Christoph Riplinger, Nick S. Blunt, Bernardo de Souza, Nicole Holzmann, Ophelia Crawford, Joan Camps, Frank Neese, Patrick Schöpf (2022). Quantum computing in pharma: A multilayer embedding approach for near future applications. Journal of Computational Chemistry, 44(3), pp. 406-421, DOI: 10.1002/jcc.26958.
Article169 days agoMeasuring Electron Correlation. The Impact of Symmetry and Orbital Transformations
Róbert Izsák, Aleksei V. Ivanov, Nick S. Blunt, Nicole Holzmann, Frank Neese (2023). Measuring Electron Correlation. The Impact of Symmetry and Orbital Transformations. arXiv (Cornell University), DOI: 10.48550/arxiv.2301.12807.
Preprint169 days agoRecent developments in the P<scp>y</scp>SCF program package
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 J. Koh, Peter Koval, Susi Lehtola, Zhendong Li, Junzi Liu, Narbe Mardirossian, James McClain, Mário 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 F. White, James Whitfield, Mark J. Williamson, Sebastian Wouters, Jun Yang, Jason M. Yu, Tianyu Zhu, Timothy C. Berkelbach, Sandeep Sharma, Qiming Sun, Xing Zhang, Samragni Banerjee, Peng Bao, Alexander Yu. Sokolov, Garnet Kin‐Lic Chan (2020). Recent developments in the P<scp>y</scp>SCF program package. , 153(2), DOI: https://doi.org/10.1063/5.0006074.
Article73 days ago