Electron Densities and Related Properties from the ab-initio Simulation of Crystalline Solids

Pisani, Cesare; Dovesi, Roberto; Erba, Alessandro; Giannozzi, Paolo

doi:10.1007/978-90-481-3836-4_2

Cited by 8 publications

(9 citation statements)

References 101 publications

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“…89,90 The electron charge density (ECD) of the system is simply the diagonal part of the DM, r(r) = R(r;r). The three-dimensional Fourier Transform (FT) of r(r) yields the form factor F(p), which in turn can be represented by the discrete (but infinite) set of structure factors (SF) as F(p) {F hkl }, where h, k, l are Miller's indices labeling crystallographic directions.…”

Section: Mp2 Density Matrix and Related Propertiesmentioning

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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127

200

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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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Section: Mp2 Density Matrix and Related Propertiesmentioning

confidence: 99%

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

Pisani

Schütz

Casassa

et al. 2012

Phys. Chem. Chem. Phys.

Self Cite

127

200

View full text Add to dashboard Cite

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“…However, due to the extensive use of plane wave basis sets, there is little knowledge about the impact of the basis set on the different properties. A very general overview and comparison of these two methods is given in ref .…”

Section: Introductionmentioning

confidence: 99%

First-Principles Study of the Structural, Electronic, Dynamic, and Mechanical Properties of HOPG and Diamond: Influence of Exchange–Correlation Functionals and Dispersion Interactions

Lechner¹,

Pannier²,

Baranek³

et al. 2016

J. Phys. Chem. C

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Various properties of two polymorphs of carbon, highly oriented pyrolytic graphite (HOPG) and diamond, were investigated at the ab initio level using different Hamiltonians with all-electron Gaussian-type functions (GTF) and projector augmented wave (PAW) basis sets. Their equilibrium lattice parameters, cohesive and interlayer interaction energies, band structures, vibrational frequencies, and elastic constants were evaluated. The calculations were performed at the Hartree–Fock, density functional theory (DFT), and hybrid (B3LYP and PBE0) levels. As regards DFT, the local density and generalized gradient (PBE and PBEsol) approximations were used. For GTF, the influence of the basis set superposition error (BSSE) was assessed. Since these approaches do not take dispersion interactions correctly into account, two different versions of Grimme’s dispersion correction, D2 and D3, were evaluated. The D2 and D3 corrections were reparameterized in order to reproduce the experimental structure of HOPG. For the properties depending on the description of the covalent bonds, such as the cohesive energy, C 11 and C 12, the dispersion corrections have a negligible influence. The best agreement is found for B3LYP-GTF-D3, PBE providing close results. For the properties depending on the description of the interaction between different layers, such as the interlayer interaction energies, C 33, and C 44, using the dispersion corrections improves the results. In general, D3 performs better than D2. PBE overall provides better results than the other functionals. As regards the basis sets, PAW describes the vibrational frequencies better than GTF due to the BSSE, whereas GTF provides a better description of the bandwidths and interband separations, elastic constants, and thermodynamical data. On the basis of the overall results, PBE-GTF-D3 appears to be a good compromise for an accurate description of the properties of graphite.

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“…Development of crystallography has led to characterization of the crystalline substances on the level of electron-density features responsible for 3D architecture of crystals. − It has become possible owing to new X-ray diffraction instrumentation and an increasing number of tools suitable for description and treatment of the tiny details of electron density. , The new level of detailed elaboration of the crystal organization has opened the avenue to working many fundamental problems of crystal engineering out, especially identification and characterization of structure-forming halogen bonding interactions in solids.…”

Section: Introductionmentioning

confidence: 99%

Halogen Bonding and Other Iodine Interactions in Crystals of Dihydrothiazolo(oxazino)quinolinium Oligoiodides from the Electron-Density Viewpoint

Барташевич

Yushina

Сташ

et al. 2014

Crystal Growth & Design

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The spatial organization of electron density in dihydrothiazolo(oxazino)quinolinium crystals with oligoiodide anions of various structures has been studied on the basis of 3D periodic Kohn−Sham calculations. The combination of QTAIMC and the analysis of one-electron potential and electrostatic potential has revealed the significant differences between halogen bonds (Type II interactions) and van der Waals (Type I) interactions for iodine atoms in crystalline environment. The traces of σ-holes in electrostatic potential on the zero-flux interatomic surfaces of iodine moieties are the distinctive feature of halogen bonding; they do not appear in the weak van der Waals I•••I interactions at all. The analysis of superposition of the gradient fields of the electron density and electrostatic potential has allowed detection of the strong electron redistribution along the oligoiodide chain [I 3 − •••II•••I 3 − ]; the electron density is shifted from I 3 − moiety to the cation via iodine molecule I 2 as a mediator. The quantitative relationship between the experimentally measured dissociation energy D e (II/I•••I) and the kinetic energy density at the bond critical point in the whole range of observed iodine interactions has been established.

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Electron Densities and Related Properties from the ab-initio Simulation of Crystalline Solids

Cited by 8 publications

References 101 publications

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

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

First-Principles Study of the Structural, Electronic, Dynamic, and Mechanical Properties of HOPG and Diamond: Influence of Exchange–Correlation Functionals and Dispersion Interactions

Halogen Bonding and Other Iodine Interactions in Crystals of Dihydrothiazolo(oxazino)quinolinium Oligoiodides from the Electron-Density Viewpoint

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