Applications of Screened Hybrid Density Functionals with Empirical Dispersion Corrections to Rare Gas Dimers and Solids

Yousaf, Kazim E.; Brothers, Edward N.

doi:10.1021/ct900536n

Cited by 18 publications

(9 citation statements)

References 65 publications

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“…Accurate dispersion coefficients and cutoff radii are available for all elements up to Z = 94. The revised DFT‐D3 method can be used as a general tool for the computation of the dispersion energy in molecules and solids (see, e.g., also Refs 84, 85) of any kind with DFT and related (low‐cost) electronic structure methods for large systems. Figure 6 displays DFT‐D3‐computed molecular dispersion coefficients in comparison with experimental values.…”

Section: Theorymentioning

confidence: 99%

Density functional theory with London dispersion corrections

Grimme

2011

WIREs Comput Mol Sci

2,283

1,901

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Dispersion corrections to standard Kohn-Sham density functional theory (DFT) are reviewed. The focus is on computationally efficient methods for large systems that do not depend on virtual orbitals or rely on separated fragments. The recommended approaches (van der Waals density functional and DFT-D) are asymptotically correct and can be used in combination with standard or slightly modified (short-range) exchange-correlation functionals. The importance of the dispersion energy in intramolecular cases (conformational problems and thermochemistry) is highlighted.

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Section: Theorymentioning

confidence: 99%

Density functional theory with London dispersion corrections

Grimme

2011

WIREs Comput Mol Sci

2,283

1,901

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“…Since van der Waals (vdW) interactions are found to be significant in some cases, for the present study, the BLYP functional was combined with the dispersion correction proposed by Grimme [36]. Such a correction is a thorough DFT-based empirical correction self-consistently tuned on different functionals, from PBE to B3LYP, and bechmarked on a wealth of different systems ranging from simple molecules to complex reactive surfaces [37][38][39][40]. No experimental parameter is included in the construction of this vdW correction and its inclusion does not affect at any stage the Kohn-Sham equations, thus preserving the first-principles character of the electronic structure calculations.…”

Section: A First-principles Molecular Dynamics Calculationsmentioning

confidence: 99%

Surface of glassyGeS2: A model based on a first-principles approach

et al. 2014

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First-principles calculations within the framework of the density functional theory are used to construct realistic models for the surface of glassy GeS 2 (g-GeS 2 ). Both calculations at T = 0 K and at finite temperature (T = 300 K) are considered. This allows for a comparison between the structural and electronic properties of surface and bulk g-GeS 2 . Although the g-GeS 2 surface recovers the main tetrahedral structural motif of bulk g-GeS 2 , the number of fourfold coordinated Ge atoms and twofold coordinated S atoms is smaller than in the bulk. On the contrary, the surface system features a larger content of overcoordinated S atoms and threefold coordinated Ge atoms. This effect is more important for the g-GeS 2 surface relaxed at 0 K. Maximally localized Wannier functions (WF) are used to inspect the nature of the chemical bonds of the structural units present at the g-GeS 2 surface. We compare the ability of several charge derivation methods to capture the atomic charge variations induced by a coordination change. Our estimate for the charges allows exploiting the first-principles results as a data base to construct a reliable interatomic force field.

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“…With the help of theoretical calculations, one can not only interpret the experiment data of these systems, such as the lattice energy, vibrational [infrared (IR) and Raman] spectra, nuclei magnetic resonance (NMR) spectra, and so on, but also predict the structure and properties of unknown condensed phase systems. At present, density functional theory (DFT) method is the most commonly employed theoretical method for investigating various condensed‐phase systems. The DFT calculations on condensed‐phase systems can be routinely performed with many existing electronic structure packages.…”

Section: Introductionmentioning

confidence: 99%

Generalized energy‐based fragmentation approach for modeling condensed phase systems

Fang

2017

WIREs Comput Mol Sci

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We have extended the generalized energy‐based fragmentation (GEBF) method to condensed phase systems with periodic boundary condition (PBC). The so‐called PBC‐GEBF method provides an alternative way of calculating electronic structures of condensed phase systems, whose accuracy is comparable to standard periodic electronic structure methods for some types of condensed phase systems such as molecular crystals and ionic liquid crystals. Within the PBC‐GEBF approach, the unit cell energy (or properties) of a condensed phase system can be evaluated as a linear combination of ground‐state energies (or corresponding properties) of a series of electrostatically embedded subsystems, which can be routinely calculated with existing molecular quantum chemistry packages. With the PBC‐GEBF approach, one can routinely perform ab initio calculations at post‐Hartree–Fock levels, including Møller–Plesset perturbation theory (MP2) or coupled cluster singles and doubles, on certain types of condensed phase systems, in which periodic post‐Hartree–Fock methods are not available or not feasible computationally. This review will offer an overview of the methodology and implementation of the PBC‐GEBF method and its applications in predicting the structures, lattice energies, and vibrational spectra of a wide range of molecular and ionic liquid crystals. Our results show that the PBC‐GEBF approach at post‐Hartree–Fock theory level can generally provide highly accurate descriptions on the structure and properties of crystals under study. For example, the vibrational spectra of the crystalline BH3NH3 predicted by the PBC‐GEBF approach at the MP2 level are in better agreement with the experimentally observed spectra, than those based on density functional theory calculations. WIREs Comput Mol Sci 2017, 7:e1297. doi: 10.1002/wcms.1297 This article is categorized under: Structure and Mechanism > Molecular Structures

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Applications of Screened Hybrid Density Functionals with Empirical Dispersion Corrections to Rare Gas Dimers and Solids

Cited by 18 publications

References 65 publications

Density functional theory with London dispersion corrections

Density functional theory with London dispersion corrections

Surface of glassyGeS2: A model based on a first-principles approach

Generalized energy‐based fragmentation approach for modeling condensed phase systems

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