Quantum Chemistry: Density functional theory

Books: * Giustino, Feliciano. Materials modelling using Density Functional Theory: Properties and Predictions, Oxford University Press, Oxford, 2014. Catalogue E-version * David S. Sholl, Janice A. Steckel. Density Functional Theory: A Practical Introduction. John Wiley & Sons, 2011. E-version * Koch, Wolfram; Holthausen, Max C. A chemist's guide to density functional theory, 2. ed.: Weinheim: Wiley-VCH, cop. 2001 E-version * Szabo, Attila; Ostlund, Neil S. Modern quantum chemistry: introduction to advanced electronic structure theory 1. ed., rev.: Mineola, N.Y.: Dover, 1996 E-version * Roald Hoffmann. Solids and surfaces: A chemist’s view of bonding in extended structures, Wiley-VCH, New York, 1988.Catalogue E-version

Articles: * Z. W. Chen, L. X. Chen, Z. Wen, Q. Jian. Understanding electro-catalysis by using density functional theory, 21 (2019), 23782–23802. https://doi.org/10.1039/C9CP04430B * S. Ghosh et al. Combining Wave Function Methods with Density Functional Theory for Excited States, Chemical Reviews, 118 (2018), 7249–7292. https://doi.org/10.1021/acs.chemrev.8b00193 E-version * N. Mardirossian, M.-H. Gordon. Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals, Molecular Physics, Vol. 115 (2017), 2315–2372. https://doi.org/10.1080/00268976.2017.1333644 E-version * Jain, Y. Shain, K. A. Persson, Computational predictions of energy materials using density functional theory, Nature Reviews Materials, Vol. 1 (2016), 15004 https://doi.org/10.1038/natrevmats.2015.4 E-version * R. O. Jones, Density functional theory: Its origins, rise to prominence, and future, Reviews of Modern Physics, Vol. 87 (2015), 897–923 https://doi.org/10.1103/RevModPhys.87.897 E-version * Hammer, J. K. Norskov, Theoretical surface science and catalysis –Calculations and concepts, Advances in Catalysis, 45 (2000), 71–129 https://doi.org/10.1016/S0360-0564(02)45013-4