DFT in a nutshell

2012/07/12 by Kieron Burke, Lucas O. Wagner · 4 citations
Physics and Astronomy · Chemistry · #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Various Chemistry Research Topics #Computer science #Epistemology #Density functional theory #Work (physics) #Theoretical physics #Data science #Sociology #Theoretical computer science #Physics #Philosophy #Quantum mechanics

paper · doi:10.1002/qua.24259

openalex publication_date 2012/07/12 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/01

Abstract

Abstract The purpose of this short essay is to introduce students and other newcomers to the basic ideas and uses of modern electronic density functional theory, including what kinds of approximations are in current use, and how well they work (or not). The complete newcomer should find it orients them well, while even longtime users and aficionados might find something new outside their area. Important questions varying in difficulty and effort are posed in the text, and are answered in the Supporting Information. © 2012 Wiley Periodicals, Inc.

Citations

• Time-dependent density functional theory: Past, present, and future
• Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v -representability problem
• Generalized Gradient Approximation Made Simple
• Van der Waals Density Functional for General Geometries
• A local exchange-correlation potential for the spin polarized case. i
• Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
• Electronic structure calculations on workstation computers: The program system turbomole
• Note on Exchange Phenomena in the Thomas Atom
• Density-functional thermochemistry. III. The role of exact exchange
• The calculation of atomic fields
• Zur Quantentheorie der Molekeln
• Self-Consistent Equations Including Exchange and Correlation Effects

Cited by

• Thermal Density Functional Theory in Context
• Orbital-free bond breaking via machine learning
• Screening nature of the van der Waals density functional method: a review and analysis of the many-body physics foundation
• Density functional theory [wikipedia]

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