Optimized Scheduling Strategies for Hybrid Density Functional theory Electronic Structure Calculations

Electronic structure calculations based on density functional theory are used to identify the catalytically active sites for the hydrogen evolution reaction on single layers of the two transition metal tri-chalcogenide...

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Electronic structure calculations on GaInNAs/GaNInAs nanostructures using density functional theory

10.1063/5.0016651 ◽

2020 ◽

Author(s):

Ankit Kargeti ◽

Ravikant Shrivastav ◽

Tabish Rasheed

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Electronic Structure Calculations ◽

Functional Theory ◽

Structure Calculations

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Configurational forces in electronic structure calculations using Kohn-Sham density functional theory

Physical Review B ◽

10.1103/physrevb.97.165132 ◽

2018 ◽

Vol 97 (16) ◽

Cited By ~ 5

Author(s):

Phani Motamarri ◽

Vikram Gavini

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Electronic Structure Calculations ◽

Configurational Forces ◽

Functional Theory ◽

Structure Calculations

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Electronic structure of bulk AnO 2 (An = U, Np, Pu) and water adsorption on the (111) and (110) surfaces of UO 2 and PuO 2 from hybrid density functional theory within the periodic electrostatic embedded cluster method

Journal of Nuclear Materials ◽

10.1016/j.jnucmat.2016.10.005 ◽

2016 ◽

Vol 482 ◽

pp. 124-134 ◽

Cited By ~ 17

Author(s):

Joseph P.W. Wellington ◽

Andrew Kerridge ◽

Jonathan Austin ◽

Nikolas Kaltsoyannis

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Water Adsorption ◽

Cluster Method ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Hybrid Density Functional

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Electronic structure of mixed-valence silver oxide AgO from hybrid density-functional theory

Physical Review B ◽

10.1103/physrevb.81.161103 ◽

2010 ◽

Vol 81 (16) ◽

Cited By ~ 60

Author(s):

Jeremy P. Allen ◽

David O. Scanlon ◽

Graeme W. Watson

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Silver Oxide ◽

Mixed Valence ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Hybrid Density Functional

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Tailoring the electronic structure of TiO2by cation codoping from hybrid density functional theory calculations

Physical Review B ◽

10.1103/physrevb.83.155209 ◽

2011 ◽

Vol 83 (15) ◽

Cited By ~ 45

Author(s):

Run Long ◽

Niall J. English

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Hybrid Density Functional

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Electronic structure calculations of liquid-solid interfaces: Combination of density functional theory and modified Poisson-Boltzmann theory

Physical Review B ◽

10.1103/physrevb.77.245417 ◽

2008 ◽

Vol 77 (24) ◽

Cited By ~ 202

Author(s):

Ryosuke Jinnouchi ◽

Alfred B. Anderson

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Electronic Structure Calculations ◽

Functional Theory ◽

Poisson Boltzmann ◽

Structure Calculations

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Metallic bands in chevron-type polyacenes

RSC Advances ◽

10.1039/d0ra06007k ◽

2020 ◽

Vol 10 (56) ◽

pp. 33844-33850

Author(s):

Mohammed A. Kher-Elden ◽

Ignacio Piquero-Zulaica ◽

Kamel M. Abd El-Aziz ◽

J. Enrique Ortega ◽

Zakaria M. Abd El-Fattah

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Expansion Method ◽

Electronic Structure Calculations ◽

Plane Wave Expansion ◽

Plane Wave Expansion Method ◽

Functional Theory ◽

Structure Calculations ◽

Molecular Nanostructures

We present electronic structure calculations based on a single-parameter plane wave expansion method for molecular nanostructures revealing excellent agreement with density functional theory and predicting metallic bands for chevron molecular dimers.

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Electronic structure and magnetic properties of the Mg-rich intermetallic NdNiMg5 by hybrid density functional theory

Intermetallics ◽

10.1016/j.intermet.2020.106969 ◽

2020 ◽

Vol 127 ◽

pp. 106969

Author(s):

Shahid Mehmood ◽

Zahid Ali ◽

Muhammad Sadiq ◽

Imad Khan ◽

Iftikhar Ahmad

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Electronic Structure ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Hybrid Density Functional

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Exploring the role of vacancy defects in the optical properties of LiMgPO4

Physical Chemistry Chemical Physics ◽

10.1039/d0cp02425b ◽

2020 ◽

Vol 22 (28) ◽

pp. 16244-16257 ◽

Cited By ~ 4

Author(s):

Pampa Modak ◽

Brindaban Modak

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Electronic Structure ◽

Density Functional ◽

Structure Calculation ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Vacancy Defects ◽

Hybrid Density Functional

A systematic electronic structure calculation employing hybrid density functional theory has been carried out to explore the role of all possible vacancy defects in neutral and charged states in the optical properties of LiMgPO4.

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