Self-consistent determination of the fictitious temperature in thermally-assisted-occupation density functional theory

We propose a self-consistent scheme for the determination of the fictitious temperature in thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys., 2012, 136, 154104].

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Self-Consistent Determination of Atomic Charges of Ionic Liquid through a Combination of Molecular Dynamics Simulation and Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00885 ◽

2016 ◽

Vol 12 (2) ◽

pp. 804-811 ◽

Cited By ~ 22

Author(s):

Ryosuke Ishizuka ◽

Nobuyuki Matubayasi

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Ionic Liquid ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Dynamics Simulation ◽

Atomic Charges ◽

Functional Theory ◽

Self Consistent

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Exchange energy in density-functional theory: A nonlocal approximation based on a self-consistent determination of the α parameter of the SlaterXαtheory

Physical Review A ◽

10.1103/physreva.57.4306 ◽

1998 ◽

Vol 57 (6) ◽

pp. 4306-4310 ◽

Cited By ~ 6

Author(s):

Pietro Cortona

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Exchange Energy ◽

Functional Theory ◽

Self Consistent

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Fully consistent density functional theory determination of the insulator-metal transition boundary in warm dense hydrogen

Physical Review Research ◽

10.1103/physrevresearch.2.032065 ◽

2020 ◽

Vol 2 (3) ◽

Cited By ~ 3

Author(s):

Joshua Hinz ◽

Valentin V. Karasiev ◽

S. X. Hu ◽

Mohamed Zaghoo ◽

Daniel Mejía-Rodríguez ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Transition Boundary ◽

Insulator Metal Transition

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Correction “Density Functional Theory and Experimental Determination of Band Gaps and Lattice Parameters in Kesterite Cu2ZnSn(SxSe1–x)4”

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.0c03723 ◽

2020 ◽

pp. 612-612

Author(s):

Chuan-Jia Tong ◽

Holly J. Edwards ◽

Theodore D. C. Hobson ◽

Oliver S. Hutter ◽

Ken Durose ◽

...

Keyword(s):

Density Functional Theory ◽

Experimental Determination ◽

Density Functional ◽

Lattice Parameters ◽

Band Gaps ◽

Functional Theory

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Determination of the Absolute Configurations of Natural Products via Density Functional Theory Calculations of Vibrational Circular Dichroism, Electronic Circular Dichroism, and Optical Rotation: The Iridoids Plumericin and Isoplumericin

The Journal of Organic Chemistry ◽

10.1021/jo070155q ◽

2007 ◽

Vol 72 (9) ◽

pp. 3521-3536 ◽

Cited By ~ 75

Author(s):

P. J. Stephens ◽

J. J. Pan ◽

F. J. Devlin ◽

K. Krohn ◽

T. Kurtán

Keyword(s):

Density Functional Theory ◽

Natural Products ◽

Circular Dichroism ◽

Density Functional ◽

Optical Rotation ◽

Density Functional Theory Calculations ◽

Vibrational Circular Dichroism ◽

Functional Theory ◽

Circular Dichroïsm

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Electronic Excitations in Pyrrole: A Test Case for Determination of Chromophores in the Chromogenic Effects of Neurotoxic Hydrocarbons by Time-Dependent Density Functional Theory and Single-Excitation Configuration Interaction Methods

Journal of Molecular Spectroscopy ◽

10.1006/jmsp.2002.8622 ◽

2002 ◽

Vol 216 (1) ◽

pp. 81-89 ◽

Cited By ~ 9

Author(s):

Chang-Guo Zhan ◽

David A. Dixon

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

Time Dependent ◽

Test Case ◽

Electronic Excitations ◽

Functional Theory ◽

Dependent Density

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Theoretical determination of the structures of CaSiO3 perovskites

Acta Crystallographica Section B Structural Science ◽

10.1107/s0108768106035762 ◽

2006 ◽

Vol 62 (6) ◽

pp. 1025-1030 ◽

Cited By ~ 15

Author(s):

Razvan Caracas ◽

Renata M. Wentzcovitch

Keyword(s):

Crystal Structure ◽

Experimental Data ◽

Density Functional Theory ◽

Density Functional ◽

Theoretical Determination ◽

Functional Theory ◽

Starting Point ◽

Atomic Coordinates ◽

The Ideal

Density functional theory is used to determine the possible crystal structure of the CaSiO3 perovskites and their evolution under pressure. The ideal cubic perovskite is considered as a starting point for studying several possible lower-symmetry distorted structures. The theoretical lattice parameters and the atomic coordinates for all the structures are determined, and the results are discussed with respect to experimental data.

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Exploring the methanol decomposition mechanism on the Pt3Ni(100) surface: a periodic density functional theory study

Physical Chemistry Chemical Physics ◽

10.1039/c8cp00768c ◽

2018 ◽

Vol 20 (15) ◽

pp. 10132-10141 ◽

Cited By ~ 2

Author(s):

Pan Du ◽

Yuan Gao ◽

Ping Wu ◽

Chenxin Cai

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Decomposition Reaction ◽

Methanol Decomposition ◽

Density Functional Theory Study ◽

Functional Theory ◽

Detailed Mechanism ◽

Self Consistent ◽

Periodic Dft Calculations ◽

Periodic Dft

The detailed mechanism of the methanol decomposition reaction on the Pt3Ni(100) surface is studied based on self-consistent periodic DFT calculations.

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