T. Daniel Crawford
- DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
2022/01/01 by Andrew M. Teale, Trygve Helgaker, Andreas Savin +67 · 20 citations
Chemical Engineering · Materials Science · Physics and Astronomy · #Catalysis and Oxidation Reactions #Machine Learning in Materials Science #Advanced Chemical Physics Studies
- P SI4 1.4: Open-source software for high-throughput quantum chemistry
2020/05/13 by Daniel G. A. Smith, Lori A. Burns, Andrew C. Simmonett +32 · 27 citations
Chemical Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Catalysis and Oxidation Reactions #Spectroscopy and Quantum Chemical Studies
- Quantum simulation of molecular response properties
2023/01/16 by Ashutosh Kumar, Ayush Asthana, Kumar, Ashutosh +15 · 7 citations
Computer Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #Quantum Physics (quant-ph) #Quantum and electron transport phenomena
- Accelerating Real-Time Coupled Cluster Methods with Single-Precision Arithmetic and Adaptive Numerical Integration
2022/05/10 by Zhe Wang, Wang, Zhe, Benjamin G. Peyton +3 · 1 citation
Chemistry · Earth and Planetary Sciences · Physics and Astronomy · #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Meteorological Phenomena and Simulations #Quantum Physics (quant-ph) #Spectroscopy and Laser Applications #Spectroscopy and Quantum Chemical Studies
- Reduced Scaling Real-Time Coupled Cluster Theory
2023/08/03 by Benjamin G. Peyton, Peyton, Benjamin G., Zhe Wang +3 · 1 citation
Chemistry · Earth and Planetary Sciences · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Marine and coastal ecosystems #Quantum Physics (quant-ph) #Spectroscopy and Laser Applications #Spectroscopy and Quantum Chemical Studies