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

paper · pdf · doi:10.1002/qua.22829

Abstract

Abstract Density functional theory (DFT) is now the most commonly used method of electronic structure calculation in both condensed matter physics and quantum chemistry, thanks in part to the focus it has received over the first 50 years of the Sanibel Symposium. We present a short history, and review fourteen short and easy but important lessons about nonrelativistic DFT, with some partiality but with a minimum of technical complication. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010

Cited by

• The devil in the details: A tutorial review on some undervalued aspects of density functional theory calculations
• Condensed matter physics [wikipedia]
• Multiscale experimental and theoretical investigations of spin crossover Fe(II) complexes: examples of [Fe(phen)2(NCS)2] and [Fe(PM-BiA)2(NCS)2]. [europepmc]
• Machine Learning Approaches toward Orbital-free Density Functional Theory: Simultaneous Training on the Kinetic Energy Density Functional and Its Functional Derivative. [europepmc]
• A comparison of hydrogen abstraction reaction between allyl-type monomers with thioxanthone-based photoinitiators without amine synergists. [europepmc]
• Computational Studies of Aflatoxin B 1 (AFB 1 ): A Review. [europepmc]

Related

• Density functional theory
• Density Functional Theory of Electronic Structure
• Theory and Practice of Density-Functional Theory
• A Critical Look at Density Functional Theory in Chemistry: Untangling Its Strengths and Weaknesses
• The devil in the details: A tutorial review on some undervalued aspects of density functional theory calculations