John P. Perdew
- Rationale for mixing exact exchange with density functional approximations
1996/12/08 by John P. Perdew, Matthias Ernzerhof, Kieron Burke · 1 voice · 43 citations
Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Molecular Junctions and Nanostructures #Spectroscopy and Quantum Chemical Studies
- Strongly Constrained and Appropriately Normed Semilocal Density Functional
2015/04/12 by Jianwei Sun, Sun, Jianwei, Adrienn Ruzsinszky +3 · 57 citations
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #Cold Atom Physics and Bose-Einstein Condensates #FOS: Physical sciences #Magnetic and transport properties of perovskites and related materials #Materials Science (cond-mat.mtrl-sci)
- Density functional theory is straying from the path toward the exact functional
2017/01/05 by Michael G. Medvedev, Иван С. Бушмаринов, Ivan S. Bushmarinov +4 · 47 citations
Physics and Astronomy · Chemical Engineering · Engineering · #Advanced Chemical Physics Studies #Catalysis and Oxidation Reactions #Molecular Junctions and Nanostructures
- Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
1992/09/15 by John P. Perdew, J. A. Chevary, S. H. Vosko +4 · 24 citations
- Density functional theory and the band gap problem
2009/06/19 by John P. Perdew · 39 citations
Physics and Astronomy · Materials Science · #Advanced Chemical Physics Studies #Thermal Expansion and Ionic Conductivity #Electronic and Structural Properties of Oxides
- Generalized gradient approximation for the exchange-correlation hole of a many-electron system
1996/12/15 by John P. Perdew, Kieron Burke, Yue Wang · 17 citations
- Accurate and numerically efficient r2SCAN meta-generalized gradient approximation
2020/08/07 by James W. Furness, Aaron D. Kaplan, Furness, James W. +7 · 24 citations
Chemistry · Earth and Planetary Sciences · Physics and Astronomy · #Advanced NMR Techniques and Applications #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #NMR spectroscopy and applications #Seismic Imaging and Inversion Techniques
- Density-functional approximation for the correlation energy of the inhomogeneous electron gas
1986/06/15 by John P. Perdew · 10 citations
- Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation
2020/09/02 by James W. Furness, Aaron D. Kaplan, Jinliang Ning +2 · 21 citations
Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced NMR Techniques and Applications #Machine Learning in Materials Science
- 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 · 16 citations
Chemical Engineering · Materials Science · Physics and Astronomy · #Catalysis and Oxidation Reactions #Machine Learning in Materials Science #Advanced Chemical Physics Studies
- Testing the r2SCAN density functional for the thermodynamic stability of solids with and without a van der Waals correction
2022/08/04 by Manish Kothakonda, Kothakonda, Manish, Aaron D. Kaplan +15 · 8 citations
Earth and Planetary Sciences · Engineering · #Advanced Materials Characterization Techniques #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Intermetallics and Advanced Alloy Properties #Materials Science (cond-mat.mtrl-sci) #nanoparticles nucleation surface interactions
- Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry
2009/06/27 by John P. Perdew, Perdew, John P., Adrienn Ruzsinszky +7 · 3 citations
Chemistry · #FOS: Physical sciences #History and advancements in chemistry #Materials Science (cond-mat.mtrl-sci)
- Fourteen easy lessons in density functional theory
2010/07/08 by John P. Perdew, Adrienn Ruzsinszky · 6 citations
Physics and Astronomy · Chemical Engineering · Chemistry · #Advanced Chemical Physics Studies #Catalysis and Oxidation Reactions #Inorganic Fluorides and Related Compounds
- On-top pair-density interpretation of spin density functional theory, with applications to magnetism
1997/01/01 by John P. Perdew, Matthias Ernzerhof, Kieron Burke +1 · 4 citations
Physics and Astronomy · Chemistry · #Advanced Chemical Physics Studies #Advanced NMR Techniques and Applications #Spectroscopy and Quantum Chemical Studies
- Symmetry Breaking with the SCAN Density Functional Describes Strong Correlation in the Singlet Carbon Dimer
2022/10/26 by John P. Perdew, Perdew, John P., Shah Tanvir ur Rahman Chowdhury +9 · 3 citations
Chemistry · Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced NMR Techniques and Applications #Atomic Physics (physics.atom-ph) #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Molecular Junctions and Nanostructures #Quantum Physics (quant-ph)
- Modeling liquid water by climbing up Jacob's ladder in density functional theory facilitated by using deep neural network potentials
2021/04/29 by Chunyi Zhang, Fujie Tang, Zhang, Chunyi +13 · 3 citations
Physics and Astronomy · Materials Science · #Spectroscopy and Quantum Chemical Studies #Quantum, superfluid, helium dynamics #Machine Learning in Materials Science
- Challenges for density functional theory in simulating metal-metal singlet bonding: a case study of dimerized VO2
2023/10/09 by Yubo Zhang, Da Ke, Zhang, Yubo +13 · 2 citations
Materials Science · Chemical Engineering · #Transition Metal Oxide Nanomaterials #Ga2O3 and related materials #Catalysis and Oxidation Reactions
- Unconventional Error Cancellation Explains the Success of Hartree-Fock Density Functional Theory for Barrier Heights
2023/03/09 by Bikash Kanungo, Kanungo, Bikash, Aaron D. Kaplan +7 · 2 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Free Radicals and Antioxidants #Other Condensed Matter (cond-mat.other) #Spectroscopy and Quantum Chemical Studies