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RESEARCH PAPER · Computational Materials Science · 2018

Efficiency of Generalized Regular k -point grids

Wiley S. Morgan, Jeremy J. Jorgensen, Bret C. Hess, Gus L. W. Hart

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Efficiency of Generalized Regular k -point gridsOriginalNumerical quadrature in the Brillouin zone for periodic Schrodinger operators0Convergence and machine learning predictions of Monkhorst-Pack k-points and plane-wave cut-off in high-throughput DFT calculations187The Basics of Electronic Structure Theory for Periodic Systems119Machine-learned multi-system surrogate models for materials prediction176A robust algorithm for k-point grid generation and symmetry reduction13Generalized regular k-point grid generation on the fly30Numerical quadrature in the Brillouin zone for periodic Schrödinger operators19Rapid generation of optimal generalized Monkhorst-Pack grids166Neural Network Potential Simulations of Copper Supported on Zinc Oxide Surfaces0Gaussian Process Regression for Materials and Molecules1220Comment on ‘High- T c superconductivity in H 3 S: pressure effects on the superconducting critical temperature and Cooper pair distribution function’3First principle study of electronic, optical and electrical properties of Mo doped TiO233Structural, Optical and Electronic Properties of La-Doped Zno Thin Films: Experimental Study and Dft Calculations33Phase transitions in partial summation methods: Results from the three-dimensional Hubbard model17Prospect of DFT Utilization in Polymer-Graphene Composites for Electromagnetic Interference Shielding Application: A Review22The electronic properties and adsorption mechanism of Agn, Aun (n = 1–4) modified GeSe monolayer towards hazardous gases (H2S, NH3, NO2 and SOF2): A first-principles study35First-principles study of elastic and thermodynamic properties of UO2, γ-UO3 and α-U3O813Investigation of n-ZnO/p-Si and n-TiO2/p-Si Heterojunction Solar Cells: TCAD + DFT18The impact of Ni and Zn doping on the thermal durability and thermoelectric variables of pristine CuSe nanoparticles31Experimental and theoretical investigation of enhancing the photocatalytic activity of Mg doped ZnO for nitrophenol degradation45Origin of the elastic anisotropy of silica particles: Insights from first-principles calculations and nanoindentation molecular dynamic simulations20Implementation strategies in phonopy and phono3py1335Mechanism of adsorption of hazardous gases by MoTe2 monolayers modified with nanoclusters31Modified-operator method for the calculation of band diagrams of crystalline materials3Effective first-principle description of thermodynamics for BCC Nb-V system by involving the contributions of chemical order, lattice distortion and vibration5Experimental and theoretical study of electrodeposited CuInS2 thin films for solar cell applications8The effects of MS2 (M = Mo or W) substrates on electronic properties under electric fields in germanene-based field-effect transistors3Construction of Dual-atom catalysts on MoTe2 monolayer to achieve high-efficiency OER/ORR performance27Exploring pristine and transition metal doped SiP 2 monolayer as a promising anode material for metal (Li, Na, Mg) ion battery9Tunable electronic and optoelectronic characteristics of two-dimensional β-AsP monolayer: a first-principles study7Energy Averaged Bond Currents for Device Level Design of Molecular Scale Conductors2Mechanism study of H2-plasma assisted Si3N4 layered etch5Mutually separated, branched segregation behavior of Mg and Ag elements in the T1 precipitates of Al-Cu-Li alloys18Global Optimization of Cation Ordering in Perovskites by Recommendation-Based Basin-Hopping7Study of bond strength and electronic properties at the 6H-SiC/Al interface: Based on first-principles calculations7The Staggered Mesh Method: Accurate Exact Exchange Toward the Thermodynamic Limit for Solids1High-throughput screening of promising bifunctional catalysts for OER/ORR in disulfides6Enhancing the interface stability of Li/NCM622 batteries by adding 3-trifluoromethyl pyrazole3Significantly Enhanced Interfacial Thermal Conductance across GaN/Diamond Interfaces Utilizing Al x Ga 1– x N as a Phonon Bridge30Intrusion kinetics and interfacial degradation mechanism of PU-steel system in chloride ion environment: A multiscale study7Automated optimization and uncertainty quantification of convergence parameters in plane wave density functional theory calculations14Decoding lithium's subtle phase stability with a machine learning force field1First-Principles Study of Double Hydride Perovskite And Gravimetric Hydrogen Storage Capacity0Advances in the engineering of MXenes-based sensors: A transition towards advanced sensing technologies30Antiferromagnetism and piezoelectricity in Janus PdXY monolayers2DFT study of electronic and vibrational properties of Li-adsorbed SiC bilayer as anodic material for energy storage6Theoretical study of the adsorption of dissolved gas molecules (C2H2, CH4, CO, H2) in transformer oil by intrinsic and B, N, P doped ZnO monolayers1First principles computational study of X2CaTiH6 (X =Li, and Na) for hydrogen storage applications34Photodetection properties of MXenes/GeC vertical heterojunctions1Density Functional Theory Assessment of Ti-Decorated 2D BeN 4 Nanosheets for Glucose Sensing3The uniqueness of Janus: A key element in breakthrough oxygen evolution reaction and oxygen reduction reaction bifunctional electrocatalyst design3The electronic and optical properties of two-dimensional ice monolayer under uniaxial and biaxial strains studied by first-principles calculations0Glucose adsorption and sensing characteristics of transition-metal-decorated porous C2O monolayers: A DFT study3Screening of transition metal-doped TaS2 as a highly efficient bifunctional electrocatalyst for oxygen reduction and evolution reactions0Facet-dependent selectivity in Fischer-Tropsch synthesis facilitated by a hybrid DFT-machine learning approach2First-principles investigation of K2ACdH6 (A = Ca, Mg) double perovskite hydrides: Linking optoelectronic and solid-state hydrogen storage properties8First-Principles Study of Li2CaCdH6: Insights into Electronic, Structural, Mechanical, Optical, and Gravimetric H2 capacity0Preparation and protection study of silver coating on copper wave tube0Semiconducting and optical characteristics of KScO₂F, RbScO₂F and CsScO₂F for photovoltaic applications1Efficient simulated sunlight Photodegradation of a hazardous organic molecule over CoAl2O4@CoS composite: experimental and theoretical insights0Unveiling the optoelectronic and photocatalytic hydrogen production potential of X2SbAgI6 (X = K, Rb) halides0

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  1. Numerical quadrature in the Brillouin zone for periodic Schrodinger operators

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  2. Convergence and machine learning predictions of Monkhorst-Pack k-points and plane-wave cut-off in high-throughput DFT calculations

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  3. The Basics of Electronic Structure Theory for Periodic Systems

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  4. Machine-learned multi-system surrogate models for materials prediction

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  5. A robust algorithm for k-point grid generation and symmetry reduction

    Journal of Physics Communications · 2019-06-01

    Gus L W Hart, Jeremy J Jorgensen, Wiley S Morgan, Rodney W Forcade

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  6. Generalized regular k-point grid generation on the fly

    Computational Materials Science · 2019-12-02

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  7. Numerical quadrature in the Brillouin zone for periodic Schrödinger operators

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  8. Rapid generation of optimal generalized Monkhorst-Pack grids

    Computational Materials Science · 2020-11-06

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  9. Neural Network Potential Simulations of Copper Supported on Zinc Oxide Surfaces

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  10. Gaussian Process Regression for Materials and Molecules

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  11. Comment on ‘High- T c superconductivity in H 3 S: pressure effects on the superconducting critical temperature and Cooper pair distribution function’

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  12. First principle study of electronic, optical and electrical properties of Mo doped TiO2

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  13. Structural, Optical and Electronic Properties of La-Doped Zno Thin Films: Experimental Study and Dft Calculations

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  14. Phase transitions in partial summation methods: Results from the three-dimensional Hubbard model

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  15. Prospect of DFT Utilization in Polymer-Graphene Composites for Electromagnetic Interference Shielding Application: A Review

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  16. The electronic properties and adsorption mechanism of Agn, Aun (n = 1–4) modified GeSe monolayer towards hazardous gases (H2S, NH3, NO2 and SOF2): A first-principles study

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  17. First-principles study of elastic and thermodynamic properties of UO2, γ-UO3 and α-U3O8

    Journal of Nuclear Materials · 2022-10-12

    Zhiyuan Huang, Lidong Ma, Jianbao Zhang, Qing Zhou, Lei Yang, Haifeng Wang

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  18. Investigation of n-ZnO/p-Si and n-TiO2/p-Si Heterojunction Solar Cells: TCAD + DFT

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  19. The impact of Ni and Zn doping on the thermal durability and thermoelectric variables of pristine CuSe nanoparticles

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  22. Implementation strategies in phonopy and phono3py

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  23. Mechanism of adsorption of hazardous gases by MoTe2 monolayers modified with nanoclusters

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  24. Modified-operator method for the calculation of band diagrams of crystalline materials

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