2006
DOI: 10.1590/s0103-97332006000700035
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Abstract: This paper is the outgrowth of lectures the author gave at the Physics Institute and the Chemistry Institute of the University of São Paulo at São Carlos, Brazil, and at the VIII'th Summer School on Electronic Structure of the Brazilian Physical Society. It is an attempt to introduce density-functional theory (DFT) in a language accessible for students entering the field or researchers from other fields. It is not meant to be a scholarly review of DFT, but rather an informal guide to its conceptual basis and s… Show more

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Cited by 277 publications
(219 citation statements)
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References 157 publications
(475 reference statements)
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“…It is worthy to cite the Born-Oppenheimer approximation, separating the motion of atomic nuclei and electrons in a molecule, and the orbital approximation, the overall wavefunction describing electrons is decomposed into antisymmetric product of monoelectronic functions, due to their importance in the electronic structure modern calculations (Szabo and Ostlund 1989). After the 1990s, density functional theory (DFT) came on the scene with low computational cost when compared to ab initio post-Hartree-Fock or even Hartree-Fock method (Capelle 2006).…”
Section: A Quantum Mechanical Treatmentmentioning
confidence: 99%
“…It is worthy to cite the Born-Oppenheimer approximation, separating the motion of atomic nuclei and electrons in a molecule, and the orbital approximation, the overall wavefunction describing electrons is decomposed into antisymmetric product of monoelectronic functions, due to their importance in the electronic structure modern calculations (Szabo and Ostlund 1989). After the 1990s, density functional theory (DFT) came on the scene with low computational cost when compared to ab initio post-Hartree-Fock or even Hartree-Fock method (Capelle 2006).…”
Section: A Quantum Mechanical Treatmentmentioning
confidence: 99%
“…Density functional theory (DFT) is widely used for the computation of molecular and chemical properties such as geometry, energy and harmonic frequencies [9][10][11]. Two useful DFT methods are PBEPBE and B3LYP, which furnish sufficiently accurate results for organic compounds at relatively low computational cost.…”
Section: Introductionmentioning
confidence: 99%
“…The RPA is an approach that goes beyond standard Kohn-Sham density functional theory (DFT) for treating electron correlations. Readers interested in reviews on other aspects of DFT have a tremendous variety of choiceslet us just mention a good treatment of basic background issues [9], the modern challenge of the extension of DFT to include orbital-dependent functionals [10], and short, readable summary of key fundamental issues [11]. Other recent articles in Molecular Physics that are related to the RPA concern connections to selfinteraction errors [12], the construction of an ab initio DFT approach [13,14], as well as previous work by Heßelmann and Gorling [15] themselves.…”
Section: Editorial Topical Review Introductionmentioning
confidence: 99%