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The last 5 uploaded publications
Recent 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.
Article287 days agoQuantum-centric supercomputing for materials science: A perspective on challenges and future directions
Yuri Alexeev, Maximilian Amsler, Marco Antonio Barroca, Sanzio Bassini, Torey Battelle, Daan Camps, David Casanova, Young Jay Choi, Frederic T. Chong, Charles Chung, C.F. Codella, Antonio Córcoles, James Cruise, Alberto Di Meglio, I. Ďuran, Thomas Eckl, Sophia E. Economou, Stephan Eidenbenz, Bruce G. Elmegreen, Clyde Fare, Ismael Faro, Cristina Sanz Fernández, Rodrigo Neumann Barros Ferreira, Keisuke Fuji, Bryce Fuller, Laura Gagliardi, Giulia Galli, Jennifer R. Glick, Isacco Gobbi, Pranav Gokhale, Salvador de la Puente Gonzalez, Johannes Greiner, William Gropp, Michele Grossi, Emanuel Gull, Burns Healy, Matthew R. Hermes, Benchen Huang, Travis S. Humble, Nobuyasu Ito, Artur F. Izmaylov, Ali Javadi-Abhari, Douglas M. Jennewein, Shantenu Jha, Liang Jiang, Barbara Jones, Wibe A. de Jong, Petar Jurcevic, William Kirby, Stefan Kister, Masahiro Kitagawa, Joel Klassen, Katherine Klymko, Kwangwon Koh, Masaaki Kondo, Dog̃a Murat Kürkçüog̃lu, Krzysztof Kurowski, Teodoro Laino, Ryan Landfield, Matt Leininger, Vicente Leyton‐Ortega, Ang Li, Meifeng Lin, Junyu Liu, Nicolás Lorente, André Luckow, Simon Martiel, Francisco Martín-Fernández, Margaret Martonosi, Claire Marvinney, Arcesio Castaneda Medina, Dirk Merten, Antonio Mezzacapo, Kristel Michielsen, Abhishek Mitra, Tushar Mittal, Kyungsun Moon, Joel Moore, Sarah Mostame, Mário Motta, Young-Hye Na, Yunseong Nam, Prineha Narang, Yu‐ya Ohnishi, Diego Ottaviani, Matthew Otten, Scott Pakin, V. R. Pascuzzi, Edwin Pednault, Tomasz Piontek, Jed W. Pitera, Patrick Rall, Gokul Subramanian Ravi, Niall F. Robertson, Matteo A. C. Rossi, Piotr Rydlichowski, Hoon Ryu, Ge. G. Samsonidze, Mitsuhisa Sato, Nishant Saurabh (2024). Quantum-centric supercomputing for materials science: A perspective on challenges and future directions. , 160, DOI: https://doi.org/10.1016/j.future.2024.04.060.
Article94 days agoLarge-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection
Daniel S. King, Matthew R. Hermes, Donald G Truhlar, Laura Gagliardi (2022). Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection. , DOI: https://doi.org/10.26434/chemrxiv-2022-9g7fd.
Preprint22 days agoElectronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory
Chen Zhou, Matthew R. Hermes, Dihua Wu, Jie J. Bao, Riddhish Pandharkar, Daniel S. King, Dayou Zhang, Thais R. Scott, Aleksandr O. Lykhin, Laura Gagliardi, Donald G Truhlar (2022). Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory. , 13(26), DOI: https://doi.org/10.1039/d2sc01022d.
Article22 days agoLinearized Pair-Density Functional Theory with Spin-Orbit Coupling
Bhavnesh Jangid, Matthew R. Hennefarth, Matthew R. Hermes, Donald G Truhlar, Laura Gagliardi (2025). Linearized Pair-Density Functional Theory with Spin-Orbit Coupling. , DOI: https://doi.org/10.26434/chemrxiv-2025-l4tkd.
Article22 days ago