# Density functional theory

@article{Orio2009DensityFT, title={Density functional theory}, author={Maylis Orio and Dimitrios A. Pantazis and Frank Neese}, journal={Photosynthesis Research}, year={2009}, volume={102}, pages={443 - 453} }

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… Expand

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Constraining Optimized Exchange

- Mathematics
- 2010

Several recent studies (J. Phys. Chem. A 2004, 108, 5479; J. Comput. Chem. 2007, 28, 2431) have shown impressive results when replacing the non-empirical PBE density functional by the empirical OPBE… Expand

Applications of density functional theory to iron-containing molecules of bioinorganic interest

- Chemistry, Medicine
- Front. Chem.
- 2014

A brief overview of several recent applications of DFT to iron-containing non-heme synthetic complexes, heme-type cytochrome P450 enzymes, and non- heme iron enzymes, all of which are of particular interest in the field of bioinorganic chemistry are presented. Expand

Perspectives from Quantum Chemistry for molecules and nanograins with astrophysical Interest

- Chemistry
- 2011

Quantum Chemistry methods offer powerful tools for the computation of various properties of molecules and nanoparticles or clusters such as structure, thermodynamics, infrared and electronic… Expand

Approximation of Exchange-Correlation Potentials for Orbital-Dependent Functionals

- Mathematics
- 2013

Density-functional theory (DFT) is the most widely used method of modern computational chemistry. All practical implementations of DFT rely on approximations to the unknown exchange-correlation… Expand

Energy Density Functionals From the Strong-Interaction Limit of Density Functional Theory

- Physics
- 2014

Strong correlation effects as present in metallicand semiconductor structures at nanometer scale or whenever a chemical bond is broken are notoriously diffi cult to model by computational… Expand

Optimized unrestricted Kohn-Sham potentials from ab initio spin densities.

- Physics, Medicine
- The Journal of chemical physics
- 2013

It is found that the recently developed scheme for unambiguously singling out an optimal optimized potential can provide such spin potentials accurately and is demonstrated for two test cases, the lithium atom and the dioxygen molecule, and target (spin) densities from full configuration interaction and complete active space self-consistent field calculations. Expand

Density Functional Theory Investigation of The Physical Properties of Dicyano Pyridazine Molecules

- Chemistry
- 2015

Quantum calculations of the physical properties (electronic and vibrational), based on density functional theory (DFT) method at B3LYP/6-31G** level of theory, were performed, by means of the… Expand

Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides

- Physics
- 2008

Using a linear combination of atomic orbitals approach, we report a systematic comparison of various density functional theory (DFT) and hybrid exchange-correlation functionals for the prediction of… Expand

Improving Performance and Accuracy of Hybrid-Functional Based Molecular Dynamics in Plane Waves

- Physics
- 2018

The simulation of condensed matter using quantum mechanical methods in first principles Molecular Dynamics (FPMD) heavily relies on Kohn-Sham Density Functional Theory (KS-DFT) calculations. The… Expand

Local reduced-density-matrix-functional theory: Incorporating static correlation effects in Kohn-Sham equations

- Physics
- 2014

Despite of the great advances in densityfunctional based schemes for calculating structural and dynamical properties in the last decade, we still lack an exchange-correlation functional which can… Expand

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Abstract In this review some advanced aspects of the theoretical methods for the calculation of transition metal optical spectra with ab initio methods are discussed. Density functional theory (DFT)… Expand

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Iron K-edge X-ray absorption pre-edge features have been calculated using a time-dependent density functional approach and good agreement between theory and experiment is obtained by using the BP86 functional with the CP(PPP) basis set on the Fe and TZVP one of the remaining atoms. Expand

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