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Pair density functional theory for excited states of Coulomb systems
Pair density functional theory is extended to excited states of Coulomb systems. It is shown that the pair density determines the Hamiltonian of the...
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Heavy Rare Earth Element Gd Enhancing Thermoelectric Performance in p-Type Polycrystalline SnSe via Optimizing Carrier Transport and Density of States
Tin selenide(SnSe) material exhibits very excellent thermoelectric properties in both p- and n-type single crystals, benefiting from advantageous...
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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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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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Experimental and Theoretical Studies of ZnO Nanotubes: an Approach to Chemical Physics Characterization of ZnONTs, Including Morphology, Piezoelectric, and Density of States
AbstractAn experimental and theoretical study of the growth of hexagonal ZnO nanotube arrays using a sol gel method and also quantume mechanics and...
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A continuum of amorphous ices between low-density and high-density amorphous ice
Amorphous ices are usually classified as belonging to low-density or high-density amorphous ice (LDA and HDA) with densities ρ L D A ≈ 0.94 g/cm 3 and ρ H D
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Aggregate States
Depending on its temperature, a substance exists in different forms, the aggregate states. In the case of gases, the pressure also plays a role. For...
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Time-Independent Electron Current Density
This chapter has a dual aim. The first is to report the equations defining total electron current density induced by static and uniform magnetic and...
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The Electron Density
In this chapter we analyze the basic scalar field in the topological theories of the chemical bond, the electron density,...
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Structure and Properties of High-Density Polymer Brushes Prepared by Surface-Initiated Living Radical Polymerization
Surface modifications by polymers are becoming increasingly important for various applications ranging from biotechnology to advanced...
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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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Density Matrix Description of NMR
The concept of density matrix description of NMR is described with some mathematical rigor. The product operator formalism which provides a simple...
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Finishing (off) the Klopman–Salem model: the importance of density polarization energy
In this paper, the Klopman–Salem model developed in the 1960s is completed within the paradigm of conceptual DFT. The Klopman–Salem model states that...
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Characterizing the nature and extent of access to unsafely managed sanitation in the United States
Global development goals, including Sustainable Development Goal (SDG) 6.2 for sanitation access, purport to be applicable to countries at all levels...
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Unravelling the effects of active site density and energetics on the water oxidation activity of iridium oxides
Understanding what controls the reaction rate on iridium-based catalysts is central to designing better electrocatalysts for the water oxidation...
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Ensemble Density Functional Theory of Neutral and Charged Excitations
Recent progress in the field of (time-independent) ensemble density-functional theory (DFT) for excited states are reviewed. Both Gross–Oliveira–Kohn...
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Electronic structure, cationic, and excited states of nitrogen-containing spiroborates
ContextThis paper presents the results of the study of the electronic structure and cationic and excited states of three spiroborate complexes...
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Crystallite Size Dependent Superparamagnetic Properties of Gold Doped Reduced Graphene Oxide Nanocomposite: An Experimental and Density Functional Theory Study
The current study focuses on the superparamagnetic properties of reduced graphene oxide achieved through varying the crystallite size of rGO...
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Polaron States of 3,4-Ethylenedioxythiophene Oligomers
The electronic and spatial structure of 3,4-ethylenedioxythiophene oligomer containing 12 units (E12) in 0, +1, +2, +3, and +4 charge states has been...
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Asymptotic Behavior of the Rydberg States of Molecular Hydrogen in the Limit of a United Atom
AbstractThe asymptotic behavior of the Born–Oppenheimer (BO) potential curves of excited electronic states of molecular hydrogen at short and medium...
