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Density Functional Theory (DFT)
The goal of density functional theory is to express energy as a functional of the electron density. The Hohenberg–Kohn theorems show that this is...
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Nuclear Density Functional Theory (DFT)
The present chapter is devoted to explaining the basics of nuclear Density Functional Theory (DFT). At the start, a reminder is provided of some of...
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Science Map** Analysis of Density Functional Theory (DFT) for Material Design: A Review
This review explores the applications of density functional theory (DFT) in materials design and how DFT has revolutionized materials discovery for...
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Nuclear Density Functional Theory (DFT)
The present chapter is devoted to explaining the basics of nuclear Density Functional Theory (DFT). At the start, a reminder is provided of some of...
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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 Modeling, Mathematical Analysis, Computational Methods, and Applications
Density functional theory (DFT) provides the most widely used models for simulating molecules and materials based on the fundamental laws of quantum...
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Density Functional Theory Calculations for Spin Crossover Complexes
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic...
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Theoretical Study on Spectrum and Luminescence Mechanism of Cy5.5 and Cy7.5 Dye Based on Density Functional Theory (DFT)
Cy5.5 and 7.5 are the most commonly used NIR 2-region fluoresceins, which have good luminescence properties and important biomedical tracer...
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Density Functional Calculations
Density functional theory (DFT) is based on the two Hohenberg-Kohn theorems, which state that the ground state properties of an atom or molecule are...
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Analysis of Viscous Mechanism of Heavy Oil Based on Density Functional Theory (DFT)
Density functional theory (DFT) in quantum mechanics is widely used in the calculation of interaction energy between molecules due to its high...
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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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Some problems in density functional theory
Though calculations based on density functional theory (DFT) are used remarkably widely in chemistry, physics, materials science, and biomolecular...
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The Strong-Interaction Limit of Density Functional Theory
This is a comprehensive review of the strong-interaction limit of density functional theory. It covers the derivation of the limiting strictly...
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Nonlocal pseudopotential energy density functional for orbital-free density functional theory
Orbital-free density functional theory (OF-DFT) is an electronic structure method with a low computational cost that scales linearly with the number...
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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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A modified cusp condition for the single density equations of DFT and orbital-free DFT for atoms
Although the electron density has the largest value at the nuclear site, the associated Coulomb singularity does not allow its determination in the...
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On Connecting Density Functional Approximations to Theory
Usually, density functional models are considered approximations to density functional theory, However, there is no systematic connection between the...