Paola Gori‐Giorgi
- 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 · 22 citations
Chemical Engineering · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Catalysis and Oxidation Reactions #Machine Learning in Materials Science
- Accurate and scalable exchange-correlation with deep learning
2025/06/17 by Giulia Luise, Luise, Giulia, Chin‐Wei Huang +50 · 9 citations
Computer Science · #Artificial Intelligence (cs.AI) #Bayesian Methods and Mixture Models #Chemical Physics (physics.chem-ph) #Computational Engineering #Computational Physics (physics.comp-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Finance #Machine Learning (cs.LG) #Neural Networks and Applications #and Science (cs.CE)
- Exchange-correlation functionals via local interpolation along the adiabatic connection
2016/02/17 by Stefan Vuckovic, Vuckovic, Stefan, Tom J. P. Irons +7 · 1 citation
Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Quantum, superfluid, helium dynamics #Spectroscopy and Quantum Chemical Studies
- The strictly-correlated electron functional for spherically symmetric systems revisited
2017/02/16 by Michael Seidl, Seidl, Michael, Simone Di Marino +9 · 1 citation
Computer Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Mathematical Modeling in Engineering #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Mathematical Physics (math-ph) #Strongly Correlated Electrons (cond-mat.str-el) #Superconductivity in MgB2 and Alloys
- Noncovalent interactions from models for the Møller-Plesset adiabatic connection
2021/04/10 by Daas, Timothy J., Eduardo Fabiano, Fabiano, Eduardo +6 · 1 citation
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Molecular spectroscopy and chirality #Spectroscopy and Quantum Chemical Studies
- Gradient expansions for the large-coupling strength limit of the Møller-Plesset adiabatic connection
2021/11/25 by Derk P. Kooi, Daas, Timothy J., Arthur J. A. F. Grooteman +6 · 1 citation
Physics and Astronomy · Chemistry · #Advanced Chemical Physics Studies #Advanced NMR Techniques and Applications #Spectroscopy and Quantum Chemical Studies
- Large-Z atoms in the strong-interaction limit of DFT: Implications for gradient expansions and for the Lieb-Oxford bound
2022/11/14 by Kimberly J. Daas, Derk P. Kooi, Daas, Kimberly J. +7 · 1 citation
Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic and Subatomic Physics Research #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Quantum and electron transport phenomena
- Regularized and Opposite spin-scaled functionals from Møller-Plesset adiabatic connection -- higher accuracy at lower cost
2023/07/06 by Kimberly J. Daas, Daas, Kimberly J., Derk P. Kooi +11 · 1 citation
Chemistry · Physics and Astronomy · #Advanced NMR Techniques and Applications #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Molecular spectroscopy and chirality #Spectroscopy and Quantum Chemical Studies