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Realizing the potentials of density functional theory (DFT) and of the materials genome initiative (MGI)
From 1964 and 1965 to present, the wide spread utilization of an incomplete density functional theory (DFT) has led to mixed results: The second...
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Density Functional Theory (DFT) Simulation of Microsurface Properties of FeO
Importance of DFT simulation of microsurface properties of FeO in ironmaking research is emphasized, as FeO serves as a limiting factor in the...
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Density Functional Theory Calculations for Materials with Complex Structures
Quantum-mechanics-based first-principles density functional theory (DFT) calculations are promising for elucidating the relationship between...
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A deep learning framework to emulate density functional theory
Density functional theory (DFT) has been a critical component of computational materials research and discovery for decades. However, the...
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Recent progress on catalyst design of nitrogen reduction reaction by density functional theory
The electrochemical nitrogen reduction reaction (NRR) technique has great potential for alleviating the high fossil fuel consumption and carbon...
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Multiple Exciton Generation in MoS2 Nanostructures: A Density Functional Theory Study
Excitonic solar cell which fabricated using quantum confined semiconducting material that exhibits multiple exciton generation (MEG) is speculated...
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Screening High-Entropy Alloys for Carbon Dioxide Reduction Reaction Using Alchemical Perturbation Density Functional Theory
The carbon dioxide reduction reaction (CO \(_2\)...
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High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications
Calculations of point defect energetics with Density Functional Theory (DFT) can provide valuable insight into several optoelectronic, thermodynamic,...
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Non-adiabatic approximations in time-dependent density functional theory: progress and prospects
Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving...
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Density Functional Theory-Based Study of Ag/ZnO Schottky Diode
Here, a ZnO thin film was deposited on a silicon substrate. The hexagonal structure of this deposited film was measured by x-ray diffraction and...
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Designing Pr-based advanced photoluminescent materials using machine learning and density functional theory
AbstractThis work presents a machine learning approach to predict novel perovskite oxide materials in the Pr-Al-O and Pr-Sc-O compound families with...
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Experimental and density functional theory studies on some metal oxides and the derived nanoclusters: a comparative effects on human ferritin
A comprehensive investigation into the green synthesis of metal oxide nanoparticles (NPs) has garnered significant attention due to its commendable...
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Promising single-atom catalysts for lithium-sulfur batteries screened by theoretical density functional theory calculations
Exploring prominent active centers with high catalytic activity is essential for develo** single-atom catalysts (SACs) towards lithium-sulfur...
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Machine learned synthesizability predictions aided by density functional theory
A grand challenge of materials science is predicting synthesis pathways for novel compounds. Data-driven approaches have made significant progress in...
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Kohn–Sham time-dependent density functional theory with Tamm–Dancoff approximation on massively parallel GPUs
We report a high-performance multi graphics processing unit (GPU) implementation of the Kohn–Sham time-dependent density functional theory (TDDFT)...
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Structural, electronic, and optical properties of lower-dimensional hybrid perovskite lead-iodide frameworks + SOC via density functional theory
Two-dimensional (2D) hybrid metal halide perovskite is receiving more interest today due to being more stable and having a higher surface...
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Electronic, magnetic and optical properties of CoNi spinel ferrites doped by rare earth atoms: a density functional theory study
Density Functional Theory is employed to investigate how specific rare earth (RE) dopants (Pr, Y, Dy) affect the electronic, magnetic, and optical...
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Metal clusters/modified graphene composites with enhanced CO adsorption: a density functional theory approach
Carbon monoxide (CO) detection and monitoring are necessary to prevent problems to human health. Therefore, the density functional theory was...
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Tetraoxa[8]circulene Monolayer as Hydrogen Storage Material: Model with Boys–Bernardi Corrections Within Density Functional Theory
AbstractThe parameters of molecular hydrogen adsorption on a tetraoxa[8]circulene monolayer were studied using the density functional theory with...
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Molecular Adsorption of Silane on Ge, Ga and Al-doped CNT Structures: A Density Functional Theory Study
AbstractThe adsorption of silane molecule on the pristine CNT structure and metal-doped (Ge, Ga and Al) CNT (4,0) structure were investigated by DFT...
