Status and Challenges of Density Functional Theory

2020/03/13 by Pragya Verma, Donald G. Truhlar · 8 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced NMR Techniques and Applications #Zeolite Catalysis and Synthesis

paper · pdf · doi:10.1016/j.trechm.2020.02.005

openalex publication_date 2020/03/13 · crossref created 2020/03/13 · crossref issued 2020/04/01 · crossref published 2020/04/01 · crossref published-print 2020/04/01 · openalex created_date 2025/10/10 · crossref deposited 2025/11/11 · crossref indexed 2026/07/30 · openalex updated_date 2026/07/30

Citations

• Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
• A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
• Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space
• Density-functional thermochemistry. III. The role of exact exchange
• The calculation of atomic fields
• Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
• Self-Consistent Equations Including Exchange and Correlation Effects

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• How Long Is the Coast of Quantum Chemistry? Or, How to Evaluate Density Functional Theory as a Scientific Revolution
• Surrogate Modeling for the Design of Optimal Lattice Structures using Tensor Completion
• Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**
• Shedding light on main-group dithiolene chemistry: electronic and geometrical perspectives of tris(dmit) complexes
• Selective nonthermal melting in phlogopite under ultrafast energy deposition