Density functional theory

  title={Density functional theory},
  author={Maylis Orio and Dimitrios A. Pantazis and Frank Neese},
  journal={Photosynthesis Research},
  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
Constraining Optimized Exchange
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 OPBEExpand
Applications of density functional theory to iron-containing molecules of bioinorganic interest
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
Quantum Chemistry methods offer powerful tools for the computation of various properties of molecules and nanoparticles or clusters such as structure, thermodynamics, infrared and electronicExpand
Approximation of Exchange-Correlation Potentials for Orbital-Dependent Functionals
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-correlationExpand
Energy Density Functionals From the Strong-Interaction Limit of Density Functional Theory
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 computationalExpand
Optimized unrestricted Kohn-Sham potentials from ab initio spin densities.
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
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 theExpand
Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides
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 ofExpand
Improving Performance and Accuracy of Hybrid-Functional Based Molecular Dynamics in Plane Waves
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. TheExpand
Local reduced-density-matrix-functional theory: Incorporating static correlation effects in Kohn-Sham equations
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 canExpand


Ab initio and coupled-perturbed density functional theory estimation of zero-field splittings in MnII transition metal complexes.
  • S. Zein, F. Neese
  • Chemistry, Medicine
  • The journal of physical chemistry. A
  • 2008
The study demonstrates that a substantial part of the relevant physics is lost in such a treatment since only excitations within the manganese d-manifold are accounted for and a severe underestimation of the D parameter has been found. Expand
Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra
Abstract The Cl K-edge spectra of a series of metal tetrachloride complexes have been simulated using a simple TD-DFT based protocol. The influence of the chosen density functional, relativistics,Expand
Analytic derivatives for perturbatively corrected "double hybrid" density functionals: theory, implementation, and applications.
The results reveal that the B2-PLYP functional provides excellent molecular geometries that are superior compared to those from standard DFT and MP2. Expand
Recent Advances in Density Functional Methods Part III
Applications of Density Functional Theory in Solid State Chemistry (S T Bromley et al.) On the Calculation of Ionization Energies within Density Functional Theory (H Chermette et al.) ModelingExpand
A Critical Validation of Density Functional and Coupled-Cluster Approaches for the Calculation of EPR Hyperfine Coupling Constants in Transition Metal Complexes
The performance of various density functional approaches for the calculation of electron paramagnetic resonance (EPR) hyperfine coupling constants in transition metal complexes has been evaluatedExpand
Improving harmonic vibrational frequencies calculations in density functional theory
Using a previously introduced weight scheme, microbatching, and grid compression [R. E. Stratmann, G. E. Scuseria and M. J. Frisch, Chem. Phys. Lett. 257, 213 (1996)], we significantly speed up theExpand
A Chemist's Guide to Density Functional Theory
A Chemist's Guide to Density Functional Theory should be an invaluable source of insight and knowledge for many chemists using DFT approaches to solve chemical problems. Expand
Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: Multiplets, spin-orbit coupling and resonance Raman intensities
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
Prediction of iron K-edge absorption spectra using time-dependent density functional theory.
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
A systematic density functional study of the zero-field splitting in Mn(II) coordination compounds.
It was found that the Pederson-Khanna (PK) approach is more successful than the previously proposed quasi-restricted orbitals (QRO)-based method for the estimation of the spin-orbit coupling part of the ZFS and the calculated D and E/D values are highly sensitive to small structural changes. Expand