Density functional theory

By M. Orio, Dimitrios A. Pantazis, Frank Neese. Photosynthesis Research, 2009

2,047 citations recorded by the source corpus.

Density functional theory (DFT) finds increasing use in applications related to biological systems. Advancements in methodology and implementations have reached a point where predicted properties of reasonable to high quality can be obtained. Thus, DFT studies can complement experimental investigations, or even venture with some confidence into experimentally unexplored territory. In the present contribution, we provide an overview of the properties that can be calculated with DFT, such as geometries, energies, reaction mechanisms, and spectroscopic properties. A wide range of spectroscopic parameters is nowadays accessible with DFT, including quantities related to infrared and optical spectra, X-ray absorption and Mössbauer, as well as all of the magnetic properties connected with electron paramagnetic resonance spectroscopy except relaxation times. We highlight each of these fields of application with selected examples from the recent literature and comment on the capabilities and limitations of current methods.

Subfields: Atomic and Molecular Physics, and Optics, Biophysics, Spectroscopy

View Paper: https://www.semanticscholar.org/paper/98d85007678f5c860dcc7441c1296ddea4da3417

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Citations in the corpus

Excited states from time-dependent density functional theory (2007, background): “A common OEP functional is exact exchange (or the KLI approximation[228] to it) which neglects correlation effects, but these are generally small contributions to the KS orbitals.”
Relativistic nuclear energy density functionals: Mean-field and beyond (2011, methodology): “Its usefulness, however, crucially depends on our ability to construct accurate approximations for the most important part of the functional, that is, the universal exchange-correlation functional [5].”
The Properties of Hydrogen and Helium Under Extreme Conditions (2011, background): “, 1989 and Barbee III and Cohen, 1991, the latter study drawing a structural analogy with the 9R ground-state structure of ambientpressure lithium (Overhauser, 1984).”
Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides (2008, background): “28 depending of the choice of the GGA.[21, 22] Since A monitor the fraction of exact exchange, the amplitude of the gap is directly linked to its value and constitutes good indicator for fixing its value.”
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations (2010, methodology): “Quantum-mechanical calculations of chemical systems using density-functional theory (DFT) [5,6] is one the most broadly used capabilities of NWChem.”
Advancing the electrochemistry of the hydrogen-evolution reaction through combining experiment and theory. (2015, result): “where Strans, Svib, Srot, and Sel are the translational, vibrational, rotational, and electronic entropy terms that can be derived by frequency calculations.([14]) It should be noted that although it is a simplified model, the DGH* value can give a high level of accuracy to favorably compare experim”
A revisit to atomistic rationale for slip in shape memory alloys (2017, background): “(Left) stacking sequence of atoms on ð1 10Þ plane in the Ni2FeGa austenite and the projected view is along the [110] direction showing the same stacking in two-dimensional view (left).”
yambo: An ab initio tool for excited state calculations (2008, methodology): “Ab initio calculations in the framework of density functional theory (DFT) [1] have yielded high-quality results for a large variety of systems, ranging from periodic solids to molecules and nanostructures [1].”
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials (2009, neutral): “…of methods and algorithms aimed at a chemically realistic modeling of materials from the nanoscale upwards, based on the solution of the density-functional theory (DFT) [2, 3] problem, using a plane waves (PWs) basis set and pseudopotentials (PPs) [32] to represent electron–ion interactions.”
Relativistic nuclear energy density functionals: Adjusting parameters to binding energies (2008, background): “they cannot exactly be identified with nucleon separation energies [50].”
Density functional theory: Its origins, rise to prominence, and future (2015, background): “A striking exception was Robert Parr, who wrote (Parr, 1983): There is an attractive whole alternative theory, the density functional theory.”
Time-dependent density-functional description of nuclear dynamics (2016, methodology): “Systematic analysis of the QRPA calculations for the first excited Jπ 1⁄4 2þ states in spherical nuclei and the gamma vibrations (Kπ 1⁄4 2þ) in deformed rare-earth nuclei were performed by Terasaki, Engel, and Bertsch (2008) and Terasaki and Engel (2011) using the Skyrme EDFs.”
Existence of minimizers for Kohn-Sham models in quantum chemistry (2009, background): “[7]) and accurate quantum Monte Carlo evaluations of g(ρ) for a small number of values of ρ [5].”