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

2017 ◽  
Vol 13 (6) ◽  
pp. 2650-2666 ◽  
Author(s):  
Loïc M. Roch ◽  
Kim K. Baldridge
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Spin Component ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Non Covalent Interactions ◽  
And Performance ◽  
Hybrid Density Functional ◽  
Covalent Interactions

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

2017 ◽  
Vol 19 (38) ◽  
pp. 26191-26200 ◽  
Author(s):  
Loïc M. Roch ◽  
Kim K. Baldridge
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Optimization Procedure ◽  
Spin Component ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
New Family ◽  
Hybrid Density Functional

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.

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

2018 ◽  
Vol 20 (6) ◽  
pp. 4606-4606 ◽  
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.

scholarly journals 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 ◽  
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.

Optoelectronic and solar cell applications of Janus monolayers and their van der Waals heterostructures

2019 ◽  
Vol 21 (34) ◽  
pp. 18612-18621 ◽  
Author(s):  
M. Idrees ◽  
H. U. Din ◽  
R. Ali ◽  
G. Rehman ◽  
T. Hussain ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solar Cell ◽  
Density Functional ◽  
Van Der Waals ◽  
Density Functional Theory Calculations ◽  
Hybrid Density Functional Theory ◽  
Van Der Waals Heterostructures ◽  
Functional Theory ◽  
Hybrid Density Functional

Janus monolayers and their van der Waals heterostuctures are investigated by hybrid density functional theory calculations.

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