scholarly journals Accurate and efficient linear scaling DFT calculations with universal applicability

2015 ◽  
Vol 17 (47) ◽  
pp. 31360-31370 ◽  
Author(s):  
Stephan Mohr ◽  
Laura E. Ratcliff ◽  
Luigi Genovese ◽  
Damien Caliste ◽  
Paul Boulanger ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Linear Scaling ◽  
Functional Theory ◽  
Universal Applicability

Density functional theory calculations are computationally extremely expensive for systems containing many atoms due to their intrinsic cubic scaling.

Density functional theory calculations of atomic, electronic and thermodynamic properties of cubic LaCoO3and La1−xSrxCoO3surfaces

RSC Advances ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 760-769 ◽  
Author(s):  
Shuguang Zhang ◽  
Ning Han ◽  
Xiaoyao Tan
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Phase Diagrams ◽  
Thermodynamic Stability ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Spin Polarized

Spin-polarized DFT calculations were used to investigate the atomic, electronic structures of LaCoO3and La1−xSrxCoO3surfaces. The thermodynamic stability of these surfaces was analyzed with phase diagrams. Influence of Sr-doping was also examined.

Targeting complex plutonium oxides by combining crystal chemical reasoning with density-functional theory calculations: the quaternary plutonium oxide Cs2PuSi6O15

2020 ◽  
Vol 56 (66) ◽  
pp. 9501-9504
Author(s):  
Kristen A. Pace ◽  
Vladislav V. Klepov ◽  
Matthew S. Christian ◽  
Gregory Morrison ◽  
Travis K. Deason ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Crystal Growth ◽  
Dft Calculations ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Crystal Chemical ◽  
The Novel ◽  
Functional Theory ◽  
The Stability ◽  
Chemical Reasoning

The stability of the novel Pu(iv) silicate, Cs2PuSi6O15, was predicted from a combination of crystal chemical reasoning and DFT calculations and confirmed by its synthesis via flux crystal growth.

scholarly journals Analysis of vibratinal spectra of 8-hydroxyquinoline and its 5,7-dichloro, 5,7-dibromo, 5,7-diiodo and 5,7-dinitro derivatives based on density functional theory calculations

2007 ◽  
Vol 5 (1) ◽  
pp. 201-220 ◽  
Author(s):  
Khaled Bahgat ◽  
Abdel Ragheb
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Basis Set ◽  
Normal Coordinate ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Vibrational Bands ◽  
Good Agreement

AbstractThe geometry, frequency and intensity of the vibrational bands of 8-hydroxyquinoline and its 5,7-dichloro, 5,7-dibromo, 5,7-diiodo and 5,7-dinitro derivatives were obtained by the density functional theory (DFT) calculations with Becke3-Lee-Parr (B3LYP) functional and 6-31G* basis set. The effects of chloride, bromide, iodide and nitro substituent on the vibrational frequencies of 8-hydroxyquinoline have been investigated. The assignments have been proposed with aid of the results of normal coordinate analysis. The observed and calculated spectra are found to be in good agreement.

On the dissolution of lithium sulfate in water: anion photoelectron spectroscopy and density functional theory calculations

2015 ◽  
Vol 17 (8) ◽  
pp. 5624-5631 ◽  
Author(s):  
Gang Feng ◽  
Gao-Lei Hou ◽  
Hong-Guang Xu ◽  
Zhen Zeng ◽  
Wei-Jun Zheng
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Lithium Sulfate ◽  
Functional Theory ◽  
Anion Photoelectron Spectroscopy ◽  
Insight Into

Microscopic insight into the dissolution of Li2SO4in water was gained using photoelectron spectroscopy combined with DFT calculations.

Introducing PROFESS 2.0: A parallelized, fully linear scaling program for orbital-free density functional theory calculations

2010 ◽  
Vol 181 (12) ◽  
pp. 2208-2209 ◽  
Author(s):  
Linda Hung ◽  
Chen Huang ◽  
Ilgyou Shin ◽  
Gregory S. Ho ◽  
Vincent L. Lignères ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Linear Scaling ◽  
Functional Theory ◽  
Orbital Free

SPECTROSCOPIC PROPERTIES OF INDIUM-DOPED CdO NANOSTRUCTURES SUPPORTED BY DFT CALCULATIONS

2019 ◽  
Vol 26 (04) ◽  
pp. 1850169 ◽  
Author(s):  
MUDAR AHMED ABDULSATTAR ◽  
SHATHA SHAMMON BATROS ◽  
ALI J. ADDIE
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Energy Gap ◽  
Cadmium Oxide ◽  
Density Functional Theory Calculations ◽  
Molecular Cluster ◽  
Functional Theory ◽  
Lattice Constants ◽  
In Doping

Indium-doped cadmium oxide nanocrystals are examined using experimental and theoretical techniques. Raman, UV–Vis, and XRD facilities are used to examine Indium-doped CdO nanostructures with three doping ratios 2%, 4% and 6% weight percentages. Density functional theory (DFT) is used to check and compare lattice constants, energy gaps, and Raman vibrational properties. The presently suggested cages for the cubic rock-salt structured clusters adopted by CdO are called cuboids. These cuboids are investigated in bare, and hydrogen surface passivated cases. Experimental results of In-doped CdO show an increase of lattice constants and energy gap. The same trend is observed using density functional theory calculations. The experimental longitudinal optical Raman peak at 556[Formula: see text]cm[Formula: see text] encounters blue shifting to 561.5 [Formula: see text]cm[Formula: see text] at 6% weight percentages In doping. This result is in the same trend using DFT calculations of In-doped CdO hydrogen passivated tetracuboid molecular cluster that shifted from 510.2[Formula: see text]cm[Formula: see text] to 531.3[Formula: see text]cm[Formula: see text] upon In doping. No Burstein–Moss effect is observed by the theoretical model.

Density functional theory calculations for the band gap and formation energy of Pr4−xCaxSi12O3+xN18−x; a highly disordered compound with low symmetry and a large cell size

2017 ◽  
Vol 19 (25) ◽  
pp. 16702-16712 ◽  
Author(s):  
Sung Un Hong ◽  
Satendra Pal Singh ◽  
Myoungho Pyo ◽  
Woon Bae Park ◽  
Kee-Sun Sohn
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Band Gap ◽  
Cell Size ◽  
Density Functional ◽  
Formation Energy ◽  
Density Functional Theory Calculations ◽  
Large Cell ◽  
Functional Theory ◽  
Low Symmetry

A pragmatic strategy adopted to find a suitable configuration for DFT calculations of a disordered compound, Pr4−xCaxSi12O3+xN18−x, to obtain an acceptable band gap.

scholarly journals Density functional theory calculations of the hydrazine decomposition mechanism on the planar and stepped Cu(111) surfaces

2015 ◽  
Vol 17 (33) ◽  
pp. 21533-21546 ◽  
Author(s):  
Saeedeh S. Tafreshi ◽  
Alberto Roldan ◽  
Nora H. de Leeuw
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Decomposition Mechanism ◽  
Functional Theory ◽  
Hydrazine Decomposition

DFT calculations are used to investigate the reactivity and the decomposition mechanism of N2H4 on the terraces and steps of Cu(111) surfaces.

scholarly journals Water oxidation catalysed by iron complex of N,N′-dimethyl-2,11-diaza[3,3](2,6)pyridinophane. Spectroscopy of iron–oxo intermediates and density functional theory calculations

2015 ◽  
Vol 6 (10) ◽  
pp. 5891-5903 ◽  
Author(s):  
Wai-Pong To ◽  
Toby Wai-Shan Chow ◽  
Chun-Wai Tse ◽  
Xiangguo Guan ◽  
Jie-Sheng Huang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Water Oxidation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Iron Complex ◽  
Functional Theory ◽  
Spectroscopic Measurements

FeIV=O and/or FeV=O intermediates are suggested to be involved in water oxidation with [NH4]2[CeIV(NO3)6], NaIO4, or Oxone catalyzed by [FeIII(L1)Cl2]+ (1) on the basis of spectroscopic measurements and DFT calculations.

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