Density Functional Theory: A Practical Introduction

By David S. Sholl, J. Steckel. 2009

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Learning data-driven discretizations for partial differential equations (2018, background): “As examples, geometric optics is an effective theory of Maxwell equations at scales much longer than the wavelength of light [1]; Density Functional Theory models the full many-body quantum wavefunction with a lower dimensional object – the electron density field [2]; and the effective viscosity of ”
Time-dependent density-functional description of nuclear dynamics (2016, background): “…been extensively applied to electronic systems, matters composed of electrons and nuclei such as atoms, molecules, nano-materials, and solids (Dreizler and Gross, 1990; Gross and Maitra, 2012; Koch and Holthausen, 2001; Martin, 2004; Parr and Yang, 1989; Sholl and Steckel, 2009; Ullrich, 2012).”
Density functional theory: Foundations reviewed (2014, background): “In this half a century, a period when a large number of books [10–13,17–47]3 and an overwhelming number of papers and reviews (see e.”
An Introduction to Electrocatalyst Design using Machine Learning for Renewable Energy Storage (2020, methodology): “A popular technique for this is called Density Functional Theory (DFT) [25,26].”
Nonzero Gap Two-Dimensional Carbon Allotrope from Porous Graphene (2012, background): “reliably describe the geometrical features, in general some electronic properties, as the bandgap values, are underestimated [27].”