# COUPLING-CONSTANT DEPENDENCE OF ATOMIZATION ENERGIES

@article{Ernzerhof1997COUPLINGCONSTANTDO, title={COUPLING-CONSTANT DEPENDENCE OF ATOMIZATION ENERGIES}, author={Matthias Ernzerhof and John P. Perdew and Kieron Burke}, journal={International Journal of Quantum Chemistry}, year={1997}, volume={64}, pages={285-295} }

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 the atomization energy and why exchange errors of the functionals are greater than exchange)correlation errors. This fact helps to justify hybrid schemes which mix some exact exchange with density functional approximations for exchange and correlation. It is shown that the biggest errors in the…

## 146 Citations

Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional

- Chemistry
- 1999

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…

Kinetic energy density dependent approximations to the exchange energy

- Physics
- 1999

Two nonempirical kinetic energy density dependent approximations are introduced. First, the local τ approximation (LTA) is proposed in which the exchange energy Ex depends only on a kinetic energy…

A self-interaction-free local hybrid functional: accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues.

- MathematicsThe Journal of chemical physics
- 2014

Tests for a set of atoms and small molecules show that within the local-hybrid form accurate binding energies can be achieved by proper optimization of the free parameter in the functional, along with an improvement in dissociation energy curves and in Kohn-Sham eigenvalues.

Optimized effective potential made simple: Orbital functionals, orbital shifts, and the exact Kohn-Sham exchange potential

- Physics
- 2003

The optimized effective potential (OEP) is the exact Kohn-Sham potential for explicitly orbital-dependent energy functionals, e.g., the exact exchange energy. We give a proof for the OEP equation…

Why does the B3LYP hybrid functional fail for metals?

- ChemistryThe Journal of chemical physics
- 2007

The theoretical lattice constants overestimate the experimental ones by approximately 1%, and hence behave similarly to the PBE gradient-corrected exchange-correlation functional, and theoretical values for heats of formation for both the B3LYP as well as the B 3PW91 functionals are presented.

Nonlocality of the density functional for exchange and correlation: Physical origins and chemical consequences

- Physics
- 1998

Gradient corrections to the local spin density approximation for the exchange-correlation energy Exc are increasingly useful in quantum chemistry and solid state physics. We present elementary…

MIXING EXACT EXCHANGE WITH GGA: WHEN TO SAY WHEN

- Chemistry, Physics
- 1998

The local spin density (LSD) approximation [1] has long been the method of choice for solid-state physics calculations. With the advent of generalized gradient approximations (GGAs) [2–7], density…

Local hybrid functionals: an assessment for thermochemical kinetics.

- ChemistryThe Journal of chemical physics
- 2007

Local hybrid functionals with position-dependent exact-exchange admixture are a new class of exchange-correlation functionals in density functional theory that promise to advance the available…

The Perdew-Burke-Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set.

- ChemistryThe Journal of chemical physics
- 2005

A plane-wave-based algorithm was implemented in VASP (Vienna ab-initio simulation package) to allow for the calculation of the exact exchange of exact exchange and hybrid functionals, with excellent agreement for both atomization energies and geometries.

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