Formation energies of group I and II metal oxides using random phase approximation

Yan, Jun; Hummelshøj, Jens Strabo; Nørskov, Jens K.

doi:10.1103/physrevb.87.075207

Cited by 34 publications

(42 citation statements)

References 36 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…[28], which reported convergence within 50 meV for RPA oxide formation energies. References [21,22] showed that rAPBE converges as fast or faster than RPA with respect to k points.…”

Section: Computational Detailsmentioning

confidence: 99%

See 1 more Smart Citation

Improved description of metal oxide stability: Beyond the random phase approximation with renormalized kernels

et al. 2015

View full text Add to dashboard Cite

“…[28], which reported convergence within 50 meV for RPA oxide formation energies. References [21,22] showed that rAPBE converges as fast or faster than RPA with respect to k points.…”

Section: Computational Detailsmentioning

confidence: 99%

“…Apart from their general importance, this set of oxides was recently examined using the RPA [28] and experimental formation enthalpies are available making it an ideal case for benchmarking of the renormalized kernels.…”

Section: B the Oxidesmentioning

confidence: 99%

Improved description of metal oxide stability: Beyond the random phase approximation with renormalized kernels

et al. 2015

View full text Add to dashboard Cite

“…Specifically, the RPA correlation energy should capture long-range dispersive interactions that are missing in the Hubbard-U corrections [12,13]. Recent work has demonstrated the good performance of the RPA + EXX approach for calculating the formation energies and relative stabilities of transition metal oxides [14][15][16][17].…”

Section: Introductionmentioning

confidence: 99%

Hubbard-Ucorrected Hamiltonians for non-self-consistent random-phase approximation total-energy calculations: A study of ZnS,TiO2, and NiO

Patrick

Thygesen

2016

Phys. Rev. B

View full text Add to dashboard Cite

In non-self-consistent calculations of the total energy within the random-phase approximation (RPA) for electronic correlation, it is necessary to choose a single-particle Hamiltonian whose solutions are used to construct the electronic density and noninteracting response function. Here we investigate the effect of including a Hubbard-U term in this single-particle Hamiltonian, to better describe the on-site correlation of 3d electrons in the transition metal compounds ZnS, TiO 2 , and NiO. We find that the RPA lattice constants are essentially independent of U , despite large changes in the underlying electronic structure. We further demonstrate that the non-selfconsistent RPA total energies of these materials have minima at nonzero U . Our RPA calculations find the rutile phase of TiO 2 to be more stable than anatase independent of U , a result which is consistent with experiments and qualitatively different from that found from calculations employing U -corrected (semi)local functionals. However we also find that the +U term cannot be used to correct the RPA's poor description of the heat of formation of NiO.

show abstract

“…(1) gives a simple framework for calculating correlation energies in terms of the excited states of a noninteracting auxiliary system and is expected to provide a high degree of accuracy with simple approximations for the xc kernel. In particular, if we use f xc ¼ 0 we obtain the random phase approximation (RPA) [4], which has been shown to give an accurate account of dispersive interactions, static correlation, and weak covalent bonds, and is presently considered state of the art in ab initio electronic structure theory involving solid state systems [5][6][7][8][9][10][11][12][13]. Nevertheless, the RPA suffers from large selfcorrelation errors and predicts too weak binding of solids and molecules, which have severely limited the universal applicability of the method.…”

mentioning

confidence: 99%

Accurate Ground-State Energies of Solids and Molecules from Time-Dependent Density-Functional Theory

Olsen

Thygesen

2014

Phys. Rev. Lett.

View full text Add to dashboard Cite

We demonstrate that ground state energies approaching chemical accuracy can be obtained by combining the adiabatic connection fluctuation-dissipation theorem (ACFDT) with time-dependent density functional theory (TDDFT). The key ingredient is a renormalization scheme, which eliminates the divergence of the correlation hole characteristic of any local kernel. This new class of renormalized kernels gives a significantly better description of the short-range correlations in covalent bonds compared to the random phase approximation (RPA) and yields a four fold improvement of RPA binding energies in both molecules and solids. We also consider examples of barrier heights in chemical reactions, molecular adsorption and graphene interacting with metal surfaces, which are three examples where RPA has been successful. In these cases, the renormalized kernel provides results that are of equal quality or even slightly better than RPA, with a similar computational cost.

show abstract

Formation energies of group I and II metal oxides using random phase approximation

Cited by 34 publications

References 36 publications

Improved description of metal oxide stability: Beyond the random phase approximation with renormalized kernels

Improved description of metal oxide stability: Beyond the random phase approximation with renormalized kernels

Hubbard-Ucorrected Hamiltonians for non-self-consistent random-phase approximation total-energy calculations: A study of ZnS,TiO2, and NiO

Accurate Ground-State Energies of Solids and Molecules from Time-Dependent Density-Functional Theory

Contact Info

Product

Resources

About