<i>Ab initio</i>calculation of ground-state properties of rare-gas crystals

Rościszewski, Krzysztof; Paulus, Beate; Fulde, Peter; Stoll, Hermann

doi:10.1103/physrevb.60.7905

Cited by 133 publications

(143 citation statements)

References 42 publications

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“…However, SCAN does strongly underbind along the c direction, as illustrated by the systematically nearly 60% underestimated E b , and the largely scattered absolute relative errors of c. With the b parameter determined by the Ar 2 binding curve, the mean absolute relative error for c from SCANþrVV10 drastically reduces to 1.4%, comparable with that from revvdW-DF2, and the mean absolute relative error for E b dramatically reduces to 8%, only about 1=3 of that from rev-vdW-DF2. As expected, the long-range rVV10 correction is much more important for the interlayer binding [71].…”

Section: F Scanþrvv10 For Layered Materialssupporting

confidence: 81%

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Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation

et al. 2016

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A "best-of-both-worlds" van der Waals (vdW) density functional is constructed, seamlessly supplementing the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation for short-and intermediate-range interactions with the long-range vdW interaction from rVV10, the revised Vydrov-van Voorhis nonlocal correlation functional. The resultant SCANþrVV10 is the only vdW density functional to date that yields excellent interlayer binding energies and spacings, as well as intralayer lattice constants in 28 layered materials. Its versatility for various kinds of bonding is further demonstrated by its good performance for 22 interactions between molecules; the cohesive energies and lattice constants of 50 solids; the adsorption energy and distance of a benzene molecule on coinage-metal surfaces; the binding energy curves for graphene on Cu(111), Ni(111), and Co (0001) surfaces; and the rare-gas solids. We argue that a good semilocal approximation should (as SCAN does) capture the intermediate-range vdW through its exchange term. We have found an effective range of the vdW interaction between 8 and 16 Å for systems considered here, suggesting that this interaction is negligibly small at the larger distances where it reaches its asymptotic power-law decay.

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Section: F Scanþrvv10 For Layered Materialssupporting

confidence: 81%

“…Table II shows the equilibrium lattice constants for Ne, Ar, and Kr in the LDA, PBE, SCAN, and SCANþrVV10, in comparison with experiment and CCSD(T) [71]. LDA consistently overbinds, and PBE consistently underbinds.…”

Section: Scanþrvv10 For Graphene On Ni Co and Cumentioning

confidence: 99%

Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation

et al. 2016

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“…29 The latter has been successfully applied to many different crystals over the years. [30][31][32][33][34] However, such cluster based approaches are not really periodic and thus require a careful and non-trivial embedding to simulate the quasi infinite system. 35 Furthermore, recently, non-local canonical MP2 and CCSD methods based on the projector-augmented-wave method and using plane waves have been presented.…”

Section: Marco Lorenzmentioning

confidence: 99%

Cryscor: a program for the post-Hartree–Fock treatment of periodic systems

Pisani

Schütz

Casassa

et al. 2012

Phys. Chem. Chem. Phys.

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CRYSCOR is a periodic post-Hartree-Fock program based on local functions in direct space, i.e., Wannier functions and projected atomic orbitals. It uses atom centered Gaussians as basis functions. The Hartree-Fock reference, as well as symmetry information, is provided by the CRYSTAL program. CRYSCOR presently features an efficient and parallel implementation of periodic local second order Møller-Plesset perturbation theory (MP2), which allows us to study 1D-, 2D-and 3D-periodic systems beyond 1000 basis functions per unit cell. Apart from the correlation energy also the MP2 density matrix, and from that the Compton profile, are available. Very recently, a new module for calculating excitonic band gaps at the uncorrelated Configuration-Interaction-Singles (CIS) level has been added. Other advancements include new extrapolation techniques for calculating surface adsorption on semiinfinite solids. In this paper the diverse features and recent advances of the present CRYSCOR version are illustrated by exemplary applications to various systems: the adsorption of an argon monolayer on the MgO (100) surface, the rolling energy of a boron nitride nanoscroll, the relative stability of different aluminosilicates, the inclusion energy of methane in methane-ice-clathrates, and the effect of electron correlation on charge and momentum density of a-quartz. Furthermore, we present some first tentative CIS results for excitonic band gaps of simple 3D-crystals, and their dependence on the diffuseness of the basis set.

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“…film growth with chemical and structural characterization and (2) evaluation of electrical properties as a function of temperature and pressure. The details of both are described below: 80 …”

Section: Methodsmentioning

confidence: 99%