2012
DOI: 10.1002/qua.24259
|View full text |Cite|
|
Sign up to set email alerts
|

DFT in a nutshell

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 Electronic Structure ProblemFor the present purposes, we define the modern electronic structure problem as finding the ground-state energy of nonrelativistic el… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
2
1
1

Citation Types

0
130
0
2

Year Published

2013
2013
2024
2024

Publication Types

Select...
7
3

Relationship

1
9

Authors

Journals

citations
Cited by 182 publications
(132 citation statements)
references
References 44 publications
0
130
0
2
Order By: Relevance
“…In the first step, a computationally "cheap" method and small but robust basis sets are required. This leaves only the Hartree-Fock (HF) [32] and DFT [27][28][29][30][31] methods, which can be used in practice. 14 Although HF and DFT methods were used for the first attempts of FP-GOs, [100,101] in the recent literature nearly all FP-GO investigations have been based on DFT methods.…”
Section: The Fp-go Approach For Clusters and Recent Examplesmentioning
confidence: 99%
“…In the first step, a computationally "cheap" method and small but robust basis sets are required. This leaves only the Hartree-Fock (HF) [32] and DFT [27][28][29][30][31] methods, which can be used in practice. 14 Although HF and DFT methods were used for the first attempts of FP-GOs, [100,101] in the recent literature nearly all FP-GO investigations have been based on DFT methods.…”
Section: The Fp-go Approach For Clusters and Recent Examplesmentioning
confidence: 99%
“…3 KS DFT requires solving a self-consistent set of orbital equations, yielding the exact non-interacting kinetic energy. 4 In return, only a small fraction of the total energy, the exchange-correlation (XC) energy, needs to be approximated as a functional of the electronic spin densities. This produces far greater accuracy than obtained with the original, Thomas-Fermi-based, orbitalfree DFT, 5 thus motivating the search for better kinetic energy approximations.…”
Section: Kohn-sham Density Functional Theory (Ks Dft)mentioning
confidence: 99%
“…[13][14][15] These predictions are then framed within the natural limitations of DFT, such as overestimation of true ground state energy, failure of basis set to describe the system, failure of the functional to approximate the relevant interactions, to name a few. 6,8 However, in the case of charge transfer, there is another shortcoming which is often overlooked. The quantities we aim to calculate depend on the pair "charge donor -charge acceptor" where an excess charge is localised on one of these entities.…”
mentioning
confidence: 99%