A Chemist's Guide to Density Functional Theory

By W. Koch, M. Holthausen. 2000

3,836 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Physical and Theoretical Chemistry, Spectroscopy, Computational Chemistry & Drug Discovery, AI for Physical Sciences

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Citations in the corpus

Towards exact molecular dynamics simulations with machine-learned force fields (2018, background): “Unfortunately, different DFAs yield contrasting results [2] for the structure, dynamics, and properties of molecular systems.”
The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid (2011, methodology): “) This range of model chemistries was chosen to put our analysis on a broader footing, but also to assess the performance of the different theoretical methods [109].”
A bird's-eye view of density-functional theory (2002, methodology): “The future of DFT is bright [3, 61, 177] — but to be able to contribute to it, the reader must now leave the present superficial overview behind, and turn to the more advanced treatments available in the literature [5-19].”
Perspective on density functional theory. (2012, background): “Great longer reviews exist for experts [10–12] and for users[13], as well as introductions for neophytes [14, 15].”
Toward transferable interatomic van der Waals interactions without electrons: the role of multipole electrostatics and many-body dispersion. (2014, background): “[3, 4] Unfortunately, common approximations to the employed exchange-correlation potential can result in significant shortcomings, such as the inadequate—occasionally even qualitatively wrong— predictions of the intermolecular forces that arise due to noncovalent van-der-Waals (vdW) binding,[5] or a”