Dispersion-Corrected Spin-Component-Scaled Double-Hybrid Density Functional Theory: Implementation and Performance for Non-covalent Interactions

A general optimization procedure towards the development and implementation of a new family of minimal parameter spin-component-scaled double-hybrid (mSD) density functional theory (DFT) is presented.

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Correction: General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory

Physical Chemistry Chemical Physics ◽

10.1039/c8cp90025f ◽

2018 ◽

Vol 20 (6) ◽

pp. 4606-4606 ◽

Cited By ~ 2

Author(s):

Loïc M. Roch ◽

Kim K. Baldridge

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Optimization Procedure ◽

Chem Phys ◽

Spin Component ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

New Family ◽

Hybrid Density Functional ◽

Phys Chem Chem Phys

Correction for ‘General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory’ by Loïc M. Roch and Kim K. Baldridge, Phys. Chem. Chem. Phys., 2017, 19, 26191–26200.

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Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b01167 ◽

2020 ◽

Vol 16 (6) ◽

pp. 3757-3785 ◽

Cited By ~ 3

Author(s):

Hsin-Yu Ko ◽

Junteng Jia ◽

Biswajit Santra ◽

Xifan Wu ◽

Roberto Car ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Condensed Phase ◽

Density Functional ◽

Large Scale ◽

Ab Initio Molecular Dynamics ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

And Performance ◽

Hybrid Density Functional

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Two-dimensional g-C3N4/Ti2CO2 heterostructure as a direct Z-scheme photocatalyst for water splitting: A hybrid density functional theory investigation

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2021.114872 ◽

2021 ◽

pp. 114872

Author(s):

X. Liu ◽

W. Kang ◽

L. Qi ◽

J. Zhao ◽

Y. Wang ◽

...

Keyword(s):

Density Functional Theory ◽

Water Splitting ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Two Dimensional ◽

Functional Theory ◽

Hybrid Density Functional

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Hybrid Density Functional Theory Study on Structural and Optoelectronic Properties of ZnSe1–xTex for the Photocatalytic Applications

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.1c03670 ◽

2021 ◽

Author(s):

Sajjad Hussain ◽

Lingju Guo ◽

Tao He

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Optoelectronic Properties ◽

Hybrid Density Functional Theory ◽

Density Functional Theory Study ◽

Functional Theory ◽

Structural And Optoelectronic Properties ◽

Hybrid Density Functional ◽

Photocatalytic Applications

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Atoms in Highly Symmetric Environments: H in Rhodium and Cobalt Cages, H in an Octahedral Hole in MgO, and Metal Atoms Ca-Zn in C20 Fullerenes

Symmetry ◽

10.3390/sym13071281 ◽

2021 ◽

Vol 13 (7) ◽

pp. 1281

Author(s):

Zikri Altun ◽

Erdi Ata Bleda ◽

Carl Trindle

Keyword(s):

Density Functional Theory ◽

Quantum Theory ◽

Coordination Number ◽

Electronic Structures ◽

Density Functional ◽

Functional Theory ◽

Metal Atoms ◽

Tetragonal Pyramidal ◽

Non Covalent Interactions ◽

Covalent Interactions

An atom trapped in a crystal vacancy, a metal cage, or a fullerene might have many immediate neighbors. Then, the familiar concept of valency or even coordination number seems inadequate to describe the environment of that atom. This difficulty in terminology is illustrated here by four systems: H atoms in tetragonal-pyramidal rhodium cages, H atom in an octahedral cobalt cage, H atom in a MgO octahedral hole, and metal atoms in C20 fullerenes. Density functional theory defines structure and energetics for the systems. Interactions of the atom with its container are characterized by the quantum theory of atoms in molecules (QTAIM) and the theory of non-covalent interactions (NCI). We establish that H atoms in H2Rh13(CO)243− trianion cannot be considered pentavalent, H atom in HCo6(CO)151− anion cannot be considered hexavalent, and H atom in MgO cannot be considered hexavalent. Instead, one should consider the H atom to be set in an environmental field defined by its 5, 6, and 6 neighbors; with interactions described by QTAIM. This point is further illustrated by the electronic structures and QTAIM parameters of M@C20, M=Ca to Zn. The analysis describes the systematic deformation and restoration of the symmetric fullerene in that series.

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