Erratum: Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism

Gunnarsson, O.; Lundqvist, Björn

doi:10.1103/physrevb.15.6006.3

Cited by 61 publications

(37 citation statements)

References 0 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…19 The DRSLL term was derived starting from the adiabatic connection-fluctuation dissipation theorem. [20][21][22] Originally, it was used in combination with revPBE 23 (a reparametrization of the Perdew, Burke, and Ernzerhof functional PBE 5 ) for exchange and LDA for correlation and the functional is named as van der Waals density functionals (vdW-DF) in the literature (in Table I the composition of the functionals tested in the present work are given). vdW-DF was shown to be a clear improvement over the commonly used functionals; however, it also became obvious that a serious shortcoming of vdW-DF is to systematically overestimate the equilibrium distances.…”

Section: Introductionmentioning

confidence: 99%

Nonlocal van der Waals functionals: The case of rare-gas dimers and solids

Tran¹,

Hutter²

2013

The Journal of Chemical Physics

View full text Add to dashboard Cite

Recently, the nonlocal van der Waals (vdW) density functionals [M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004)] have attracted considerable attention due to their good performance for systems where weak interactions are important. Since the physics of dispersion is included in these functionals, they are usually more accurate and show less erratic behavior than the semilocal and hybrid methods. In this work, several variants of the vdW functionals have been tested on rare-gas dimers (from He 2 to Kr 2 ) and solids (Ne, Ar, and Kr) and their accuracy compared to standard semilocal approximations, supplemented or not by an atompairwise dispersion correction [S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010)]. An analysis of the results in terms of energy decomposition is also provided. © 2013 AIP Publishing LLC. [http://dx

show abstract

Section: Introductionmentioning

confidence: 99%

Nonlocal van der Waals functionals: The case of rare-gas dimers and solids

Tran¹,

Hutter²

2013

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…c . Despite its apparent simplicity, the success of the LDA can be attributed to the fact that it satisfies sum rules for the exact exchange and correlation holes (30)(31)(32) and provides a good description of the on-top hole density (33).…”

Section: Local and Semilocal Approximationsmentioning

confidence: 98%

Advances in Correlated Electronic Structure Methods for Solids, Surfaces, and Nanostructures

Huang

Carter

2008

Annu. Rev. Phys. Chem.

222

203

View full text Add to dashboard Cite

Calculations of the electronic structure of solids began decades ago, but only recently have solid-state quantum techniques become sufficiently reliable that their application is nearly as routine as quantum chemistry is for molecules. We aim to introduce chemists to the pros and cons of first-principles methods that can provide atomic-scale insight into the properties and chemistry of bulk materials, interfaces, and nanostructures. The techniques we review include the ubiquitous density functional theory (DFT), which is often sufficient, especially for metals; extensions such as DFT + U and hybrid DFT, which incorporate exact exchange to rid DFT of its spurious self-interactions (critical for some semiconductors and strongly correlated materials); many-body Green's function (GW and Bethe-Salpeter) methods for excited states; quantum Monte Carlo, in principle an exact theory but for which forces (hence structure optimization and dynamics) are problematic; and embedding theories that locally refine the quantum treatment to improve accuracy.

show abstract

“…In this work we consider the adiabatic connection [16][17][18][19] between the Kohn-Sham and physical systems as a function of the interaction strength λ. The ground state wave function for each λ, Ψ λ can be determined as the solution to the Schrödinger equation with the Hamiltonian,…”

Section: Exchange-correlation Energy Densitiesmentioning

confidence: 99%

“…In an attempt to shed light on the strengths and weaknesses of existing DFAs, a number of groups have developed techniques for the calculation of accurate density-functional quantities using systematically improvable ab initio methods. Such approaches include: ab initio DFT [10] in which orbital-dependent exchange-correlation functionals are developed and the corresponding KS equations solved by the optimized effective potential (OEP) method [11,12], inversion techniques that deliver KS potentials, orbitals and orbital energies [13][14][15], and techniques to compute the adiabatic connection [16][17][18][19] linking the non-interacting KS system to the physical system [15,20,21].…”

Section: Introductionmentioning

confidence: 99%

The coupling constant averaged exchange–correlation energy density

Irons

Teale

2015

Molecular Physics

View full text Add to dashboard Cite

The exchange-correlation energy, central to density-functional theory (DFT), may be represented in terms of the coupling-constant averaged (CCA) exchange-correlation energy density. We present an approach to calculate the CCA energy density using accurate ab initio methods and its application to simple atomic systems. This function provides a link between intrinsically non-local, many-body electronic structure methods and simple local and semi-local density-functional approximations (DFAs). The CCA energy density is resolved into separate exchange and correlation terms and the features of each compared with those of quantities commonly used to construct DFAs. In particular, the more complex structure of the correlation energy density is found to exhibit features that align well with those present in the Laplacian of the density, suggesting its role as a key variable to be used in the construction of improved semi-local correlation functionals. The accurate results presented in this work are also compared with those provided by the Laplacian-dependent Becke-Roussel model for the exchange energy.

show abstract

Erratum: Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism

Cited by 61 publications

References 0 publications

Nonlocal van der Waals functionals: The case of rare-gas dimers and solids

Nonlocal van der Waals functionals: The case of rare-gas dimers and solids

Advances in Correlated Electronic Structure Methods for Solids, Surfaces, and Nanostructures

The coupling constant averaged exchange–correlation energy density

Contact Info

Product

Resources

About