Paul W. Ayers
- 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 · 12 citations
Chemical Engineering · Materials Science · Physics and Astronomy · #Catalysis and Oxidation Reactions #Machine Learning in Materials Science #Advanced Chemical Physics Studies
- Richardson-Gaudin mean-field for strong correlation in quantum chemistry
2020/07/21 by Paul A. Johnson, Charles‐Émile Fecteau, Johnson, P. A. +19 · 6 citations
Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Quantum, superfluid, helium dynamics #Spectroscopy and Quantum Chemical Studies #Strongly Correlated Electrons (cond-mat.str-el)
- Conceptual density functional theory: status, prospects, issues
2020/01/31 by Paul Geerlings, Eduardo Chamorro, Pratim Kumar Chattaraj +9 · 5 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Free Radicals and Antioxidants #Spectroscopy and Quantum Chemical Studies
- Bivariational Principle for an Antisymmetrized Product of Nonorthogonal Geminals Appropriate for Strong Electron Correlation
2022/03/05 by Paul A. Johnson, Johnson, Paul A., Paul W. Ayers +7 · 3 citations
Biochemistry, Genetics and Molecular Biology · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #Electron Spin Resonance Studies #FOS: Physical sciences #Spectroscopy and Quantum Chemical Studies
- Coupled Cluster-Inspired Geminal Wavefunctions
2023/10/03 by Pratiksha B. Gaikwad, Taewon D. Kim, Gaikwad, Pratiksha B. +13 · 4 citations
Physics and Astronomy · Materials Science · Chemical Engineering · #Advanced Chemical Physics Studies #Machine Learning in Materials Science #Catalysis and Oxidation Reactions
- Flexible Ansatz for N-body Perturbation Theory
2023/10/04 by Ramón Alain Miranda‐Quintana, Taewon D. Kim, Miranda-Quintana, Ramón Alain +11 · 4 citations
Physics and Astronomy · Computer Science · #Cold Atom Physics and Bose-Einstein Condensates #Quantum Information and Cryptography #Spectroscopy and Quantum Chemical Studies
- The Analysis of Electron Densities: From Basics to Emergent Applications
2024/11/15 by Daniel Koch, Michele Pavanello, Xuecheng Shao +5 · 1 voice · 1 citation
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Electron and X-Ray Spectroscopy Techniques #Machine Learning in Materials Science
- A new family of seniority-restricted coupled cluster methods
2025/09/18 by Ramón Alain Miranda‐Quintana, Miranda-Quintana, Ramón Alain, Rugwed A. Lokhande +7 · 1 citation
Computer Science · Mathematics · #Advanced Clustering Algorithms Research #Bayesian Methods and Mixture Models #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Statistical Methods and Inference
- Towards more accurate natural orbital functional approximations: including 4-index cumulant contributions
2026/07/23 by Valerii Chuiko, Paul W. Ayers, Eduard Matito
#physics.chem-ph #quant-ph
- Fanpy 2.0: Wavefunction Implementation and Analysis Tools for Flexible Ansatz Design
2026/07/25 by Krisztina Zsigmond, Rugwed Lokhande, Carlos E. V. de Moura +6
#physics.chem-ph