Symmetry-adapted Localized Wannier Functions Suitable for Periodic Local Correlation Methods

Casassa, Silvia; Zicovich‐Wilson, Claudio M.; Pisani, Cesare

doi:10.1007/s00214-006-0119-z

Cited by 51 publications

(37 citation statements)

References 18 publications

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“…III B 1, in c-BN there is only one type of pairs, while there are six in h-BN, identified by different symbols. In fact, when one or both of the WFs involved belongs to a "multipetal flower" (that is, it is classified according to a multidimensional irrep), 45 as it is the case of w h 2 , the average of the energies involving all petals in the same flower is taken and assigned to the average distance between the individual pairs.…”

Section: Analysis and Discussion Of The Mp2 Resultsmentioning

confidence: 99%

“…From the HF solution expressed in terms of crystalline orbitals, CRYSTAL constructs an equivalent representation of the occupied manifold in terms of Wannier functions (WFs). WFs form a set of orthonormal, translationally equivalent, very localized, and site-symmetry adapted functions, 44,45 which are an essential ingredient for the local correlation scheme (see Sec. II B).…”

Section: A One-electron Calculationsmentioning

confidence: 99%

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Electron correlation decides the stability of cubic versus hexagonal boron nitride

et al. 2011

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Original Citation:Electron correlation decides the stability of cubic versus hexagonal boron nitride. Published version:DOI:10.1103/PhysRevB.83.035117 Terms of use:Open Access (Article begins on next page) Anyone can freely access the full text of works made available as "Open Access". Works made available under a Creative Commons license can be used according to the terms and conditions of said license. Use of all other works requires consent of the right holder (author or publisher) if not exempted from copyright protection by the applicable law. Periodic local Møller-Plesset second-order perturbation theory (MP2) is applied to investigate the structural and energetic properties of the cubic and hexagonal polymorphs of boron nitride. While the Hartree-Fock (HF) solution significantly underbinds both systems and energetically favors h-BN, the post-HF correlation treatment recovers the lacking amount of the interaction energy and reverts the sign of the relative stability between the two compounds. It provides the physically correct picture and predicts cohesive energies, lattice constants, bulk moduli, and the relative stability in good agreement with experiment. Density-functional theory (DFT) results, on the other hand, are inconclusive and exhibit a strong dependence on the chosen functional. The results of MP2 as well as DFT with an empirical dispersion correction indicate that the dispersion contribution to binding is essential not only for the layered polymorph, but also (and even more so) for the cubic one. Availability: This is the author's manuscript

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Section: Analysis and Discussion Of The Mp2 Resultsmentioning

confidence: 99%

Section: A One-electron Calculationsmentioning

confidence: 99%

Electron correlation decides the stability of cubic versus hexagonal boron nitride

et al. 2011

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“…16,17,33 The periodic Hartree-Fock (HF) reference and the localized orbitals used by CRYSCOR are generated by the CRYSTAL program. [34][35][36] In this work, a relatively rich basis set of triple-ζ quality for Mg [5s4p2d1f ] and augmented-triple-ζ quality for oxygen [5s4p3d2f ] and Ar ([4s4p3d2f ] with effective core potential), are employed (see Appendix A for a detailed specification). We will use in the following the acronym AVTZ' to denote this basis set.…”

Section: A the Energy Of Adsorptionmentioning

confidence: 99%

Geometrical frustration of an argon monolayer adsorbed on the MgO (100) surface: An accurate periodicab initiostudy

et al. 2012

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We present an accurate first-principles method for calculating the energy of physisorption, based on a fully periodic local Møller-Plesset second order perturbation theory (LMP2) treatment. The LMP2 inter-surfaceadsorbate interaction energy is scaled with a factor, obtained by comparing the method error of LMP2 versus coupled cluster singles doubles theory with perturbative triples at the basis set limit in small clusters mimicking the system under study. This method is applied to the investigation of geometrical frustration in argon monolayers adsorbed on the MgO (100) surface. It is found that several arrangements of the argon monolayer, i.e., 3 × 2, 4 × 2, optimal hexagonal, and ζ × 2 1D noncommensurate have very similar adsorption energies, which agrees with the experimental observations. Moreover, this study provides further insight in to the Ar-MgO adsorption process and sheds light on a controversy among different experiments. The calculated adsorption energy of 2.3 kcal/mol is in a very good agreement with the experimental values, which range from 2.0 to 2.3 kcal/mol, and provides a new benchmark for this system.

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“…Wannier functions are generated by the localization-Wannierisation scheme 27 and a posteriori symmetrized. 28 PAOs are constructed by projecting the reciprocal space images of AOs onto the virtual space and transforming the result into the direct space. 15 The local approximation restricts the virtual space for each electron pair to the pair domains, which comprise PAOs centered close to either of the two WFs.…”

Section: Specification Of the Computational Parametersmentioning

confidence: 99%

Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: The case of LiH

Usvyat

Civalleri

Maschio

et al. 2011

The Journal of Chemical Physics

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The atomic orbital basis set limit is approached in periodic correlated calculations for solid LiH. The valence correlation energy is evaluated at the level of the local periodic second order Møller-Plesset perturbation theory (MP2), using basis sets of progressively increasing size, and also employing "bond"-centered basis functions in addition to the standard atom-centered ones. Extended basis sets, which contain linear dependencies, are processed only at the MP2 stage via a dual basis set scheme. The local approximation (domain) error has been consistently eliminated by expanding the orbital excitation domains. As a final result, it is demonstrated that the complete basis set limit can be reached for both HF and local MP2 periodic calculations, and a general scheme is outlined for the definition of high-quality atomic-orbital basis sets for solids.

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Symmetry-adapted Localized Wannier Functions Suitable for Periodic Local Correlation Methods

Cited by 51 publications

References 18 publications

Electron correlation decides the stability of cubic versus hexagonal boron nitride

Electron correlation decides the stability of cubic versus hexagonal boron nitride

Geometrical frustration of an argon monolayer adsorbed on the MgO (100) surface: An accurate periodicab initiostudy

Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: The case of LiH

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