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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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
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References

SHOWING 1-10 OF 180 REFERENCES
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
TLDR
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.
TLDR
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
TLDR
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.
TLDR
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.
TLDR
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
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