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Machine-Learning for Static and Dynamic Electronic Structure Theory
Machine learning has emerged as a powerful technique for processing large and complex datasets. Recently it has been utilized for both improving the...
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Effect of Repulsive Electronic States on the Parameters of the Fine Structure of the Ground Electronic State of an OH Radical
AbstractCalculations of the contribution from excited electronic states to parameters of the fine structure of the ground electronic state of an OH...
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Electronic Structure and Reactivity of Metal Carbenes
Metal carbenes have for a long time been classified as Fischer or Schrock carbenes depending on the oxidation state of the metal. Since the...
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Density functional theory investigation of electronic structure and muon hyperfine interaction in isolated adenine and thymine
In DFT calculation, a basis set is an important factor in determining the quality of results, especially for hyperfine interaction where changes in...
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Electronic Structure of Tin Dioxide Thin Films
AbstractThe electronic structure of tin dioxide (001) nanofilms in a wide range of thicknesses is modeled by the method of linearized augmented plane...
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Electronic Structure of Pinned Abrikosov Vortices: Andreev Theory of Quasiparticle Bound States
Starting from the Bogolubov–de Gennes equations for superconductor with an arbitrary anisotropic Fermi surface we derive the Andreev-type theory...
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Electronic Structure of Rare Earth Oxides
The electronic structures of dioxides, REO2, and sesquioxides, RE2O3, of the rare earths, RE=Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy and Ho, are...
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Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation
The marriage of density functional theory (DFT) and deep-learning methods has the potential to revolutionize modern computational materials science....
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Crystal Structure and Electronic Properties of Rhenium Disulfide**
The crystal structure and electronic properties of rhenium disulfide in the triclinic crystal system are investigated using density functional theory...
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Topic modeling in density functional theory on citations of condensed matter electronic structure packages
With an increasing number of new scientific papers being released, it becomes harder for researchers to be aware of recent articles in their field of...
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Application of TRIZ Theory in Power Electronic Circuits
TRIZ theory of invention, as a theory of invention and innovation, has been widely used in various fields. In this paper, the contradiction matrix of...
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Electronic structure and optical properties of nitrogen-doped antimonene under biaxial strain: first-principles study
ContentIn this thesis, the role of N atom do** and biaxial strain in modulating the electronic structure and optical properties of antimonene has...
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Exploring the structural and electronic characteristics of phenethylamine derivatives: a density functional theory approach
Accurate structure elucidation of biologically active molecules is crucial for designing and develo** new drugs, as well as for analyzing their...
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Magnetization, Spin Polarization, and Electronic Structure of NiMnSb Surfaces
NiMnSb, a half-Heusler alloy, is one of the local-moment ferromagnets with unique properties for future applications. Calculations for the bulk band...
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Structure and electronic properties of Aun cluster (n = 2,4,6,8,10,12,14) in zirconium-based metal–organic framework (MOF-801): density functional theory studies
Incorporation of noble metal into metal–organic frameworks (MOFs) provides an opportunity to fine tune the structure and electronic properties of...
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Experimental electronic structure of the electrically switchable antiferromagnet CuMnAs
Tetragonal CuMnAs is a room temperature antiferromagnet with an electrically reorientable Néel vector and a Dirac semimetal candidate. Direct...
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Machine learning electronic structure methods based on the one-electron reduced density matrix
The theorems of density functional theory (DFT) establish bijective maps between the local external potential of a many-body system and its electron...
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Electronic Structure and Band Offsetsof Lanthanide Oxides
This paper reviews the bulk electronic structures of high dielectric constant oxides, particularly lanthanide oxides. The electronic structures are...
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Adaptive finite differencing in high accuracy electronic structure calculations
A multi-order Adaptive Finite Differencing (AFD) method is developed for the kinetic energy operator in real-space, grid-based electronic structure...
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Approach of Electronic Structure Calculations to Crystal
Nowadays, the importance of molecular crystals and solids with regular structures is increasing in both basic chemistry and applied fields. However,...