Hybrid functionals based on a screened Coulomb potential

@article{Heyd2003HybridFB,
  title={Hybrid functionals based on a screened Coulomb potential},
  author={Jochen Heyd and Gustavo E. Scuseria and Matthias Ernzerhof},
  journal={Journal of Chemical Physics},
  year={2003},
  volume={118},
  pages={8207-8215}
}
Hybrid density functionals are very successful in describing a wide range of molecular properties accurately. In large molecules and solids, however, calculating the exact (Hartree–Fock) exchange is computationally expensive, especially for systems with metallic characteristics. In the present work, we develop a new hybrid density functional based on a screened Coulomb potential for the exchange interaction which circumvents this bottleneck. The results obtained for structural and thermodynamic… 
View via Publisher
phys.ufl.edu
10,460 Citations
Highly Influential Citations
220
Background Citations
293
Methods Citations
646
Results Citations
27

Figures and Tables from this paper

10,460 Citations

Efficient hybrid and screened hybrid density functional calculations of carbon and silicon nanostructures electronic properties
Hybrid functionals combine Density Functional Theory (DFT) with a fraction of Fock exchange. Screened hybrid functionals use a screened Fock exchange instead. In recent years, those methods became…
Screened hybrid density functionals for solid-state chemistry and physics.
TLDR
This article provides an overview of the Heyd-Scuseria-Ernzerhof screened hybrid functional, its applications to the chemistry and physics of solids and surfaces, and its efforts to build upon its successes.
Screened hybrid density functionals applied to solids.
TLDR
A detailed comparison of the performance of the HSE03 and PBE0 functionals for a set of archetypical solid state systems is presented, indicating that the hybrid functionals indeed often improve the description of these properties, but in several cases the results are not yet on par with standard gradient corrected functionals.
Assessment and validation of a screened Coulomb hybrid density functional.
TLDR
The comprehensive test results presented here validate the assumption that the screened, short-range Hartree-Fock (HF) exchange exhibits all physically relevant properties of the full HF exchange and allow hybrids to be constructed which neglect the computationally demanding long-range part of HF exchange while still retaining the superior accuracy of hybrid functionals, compared to pure density functionals.
Screened exchange hybrid density functional for accurate and efficient structures and interaction energies.
TLDR
This work extends the recently introduced PBEh-3c global hybrid density functional by a screened Fock exchange variant based on the Henderson-Janesko-Scuseria exchange hole model to enable an accurate density functional based electronic structure calculation of a full DNA helix structure on a single core desktop computer.
Effects of the locality of a potential derived from hybrid density functionals on Kohn-Sham orbitals and excited states.
TLDR
It is shown that such a local potential can be derived from existing global hybrid functionals using the optimized effective potential method, and unlike the conventional one, the local potential produced orbital energy gaps with no strong dependence on the mixing ratio as a good approximation for optical excitations.
M06-SX screened-exchange density functional for chemistry and solid-state physics
TLDR
The M06-SX functional is presented, that combines the functional form of the local revM06-L functional with a percentage of short-range nonlocal Hartree–Fock exchange, and gives good results not only for a large set of training data but also for several databases quite different from the training data.
Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory
TLDR
An exhaustive comparison of semilocal exchange-correlation potentials for band gap calculations on a large test set of solids is presented, and particular attention is paid to the potential HLE16 proposed by Verma and Truhlar.
Efficient hybrid density functional calculations in solids: assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional.
TLDR
An efficient screening technique to take advantage of the fast spatial decay of the short range Hartree-Fock (HF) exchange used in the Heyd-Scuseria-Ernzerhof (HSE) screened Coulomb hybrid density functional makes HSE an attractive choice for calculations of all types of solids.
Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework
...
...

References

SHOWING 1-10 OF 35 REFERENCES
Exact-exchange Hartree–Fock calculations for periodic systems. I. Illustration of the method†
A scheme is presented for performing linear-combination-of-atomic-orbitals (LCAO) self-consistent-field (SCF) ab initio Hartree–Fock calculations of the electronic structure of periodic systems. The…
A long-range correction scheme for generalized-gradient-approximation exchange functionals
We propose a new long-range correction scheme that combines generalized-gradient-approximation (GGA) exchange functionals in density-functional theory (DFT) with the ab initio Hartree–Fock exchange…
ASPECTS OF DENSITY-FUNCTIONAL THEORY IN AB-INITIO QUANTUM-CHEMISTRY - EXTERNAL CORRELATION FOR FREE
Generalized Gradient Approximation Made Simple.
TLDR
A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Toward reliable density functional methods without adjustable parameters: The PBE0 model
We present an analysis of the performances of a parameter free density functional model (PBE0) obtained combining the so called PBE generalized gradient functional with a predefined amount of exact…
Density-functional thermochemistry. III. The role of exact exchange
Despite the remarkable thermochemical accuracy of Kohn–Sham density‐functional theories with gradient corrections for exchange‐correlation [see, for example, A. D. Becke, J. Chem. Phys. 96, 2155…
COUPLING-CONSTANT DEPENDENCE OF ATOMIZATION ENERGIES
The local spin-density LSD functional and Perdew)Wang 91 PW91 generalized gradient approximations to atomization energies of molecules are investigated. We discuss the coupling-constant dependence of…
Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional
In order to discriminate between approximations to the exchange-correlation energy EXC[ρ↑,ρ↓], we employ the criterion of whether the functional is fitted to a certain experimental data set or if it…
Achieving Linear Scaling for the Electronic Quantum Coulomb Problem
The computation of the electron-electron Coulomb interaction is one of the limiting factors in ab initio electronic structure calculations. The computational requirements for calculating the Coulomb…
A fast multipole algorithm for the efficient treatment of the Coulomb problem in electronic structure calculations of periodic systems with Gaussian orbitals
...
...