Density-functional theory
Band gap modulation of graphyne: A density functional theory study
... A BSTRACT . Modifying the electronic properties of graphyne via doping, organic molecule adsorption, and chemical functionalization was reviewed. The electronic band structure and density of states were studied by ...
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Applications of large scale density functional theory in biology
... to density functional ...the density, the higher-accuracy representation of the kinetic energy that is possible within Kohn-Sham DFT is required to describe the variety of bonding present within a ...
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Nuclear fission in covariant density functional theory
... A study of the fission barriers of nuclei is motivated by their importance for several physical phenomena. For example, the r−process of stellar nucleosynthesis depends (among other quantities such as masses and -decay ...
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New Orbital Free Simulation Method Based on the Density Functional Theory
... the density functional theory were formulated; and modeling of some clusters was carried ...the density functional theory it is ...
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Recent Progress in Lattice Density Functional Theory
... Density-functional theory (DFT) is currently the most widespread method of determining the electronic properties of matter from first principles ...this theory, although far from being ...
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Fundamental gap of molecular crystals via constrained density functional theory
... perturbation theory [10] has proven quite accurate in computing E gap and in accounting for strong polarization effects both at surfaces [11,12] and in bulk crystals ...contrast, density functional ...
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Density Functional Theory Study On The Copper(ii) Complex Of Benzimidazole
... Abstract—The geometry, electronic structure and chemical reactivity of a copper(II) complex of benzimidazole, are discussed on the basis of quantum chemical density functional theory calculations ...
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Machine learning density functional theory for the Hubbard model
... Density functional theory (DFT) [1] is today the most widely used method for computing the electronic structure of solids and molecules, and it finds widespread applications in physics, chemistry, ...
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Density functional theory investigations of MnSb(0001)/GaAs(111)B
... is. Density functional theory (DFT) sidesteps this problem by reducing the complexity of the problem in a theoretically justified ...of density functional theory is represented ...
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Density functional theory study of InP quantum dot and oxidized surface
... use density functional theory at the generalized-gradient approximation level (Perdew, Burke, and Ernzerhof PBE approximation) coupled with large unit cell method (LUC- DFT) to simulate the ...
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A Variational Framework for Spectral Discretization of the Density Matrix in Kohn-Sham Density Functional Theory
... of density functional theory, and has been used in many-body wavefunction formulations as well as independent-electron formulations such as Hartree-Fock ...
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Coarse-Graining Kohn-Sham Density Functional Theory
... increasing system size and number of processors. We obtain ostensibly ideal convergence rate for the finite-element method, linear or O(N )-scaling with problem size and good parallel scalability. A shortcoming of ...
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Deriving phase field crystal theory from dynamical density functional theory: Consequences of the approximations
... (PFC) theory is extensively used for modelling the phase behaviour, structure, thermodynamics and other related properties of ...PFC theory can be derived from dynamical density functional ...
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Spectral Investigations of Protonated Naphthalene using Density Functional Theory
... 1. Density functional theory (DFT) calculations were performed for all the three isomers of Protonated Naphthalene α- NpH + , β- NpH + and γ- NpH + to calculate the optimized molecular energies, zero ...
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Modelling excited states of weakly bound complexes with density functional theory
... cluster theory (EOM-CCSD), second-order Møller-Plesset perturbation theory (MP2) and density functional theory with dispersion corrections ...time-dependent density ...
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Ab Initio and Density Functional Theory (DFT) Study on Clonazepam
... Quantum chemical calculations have been carried out to investigate the vibrational frequencies of clonazepam. The FTIR spectrum of clonazepam was recorded in the region 4000 to 400 cm –1 in the solid phase. The optimized ...
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Development of an exchange–correlation functional with uncertainty quantification capabilities for density functional theory
... exchange-correlation functional from the point of view of machine ...Bayesian, Density Functional Theory, Exchange-Correlation Functional, Uncertainty Quantification PACS: ...
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Differentiable but exact formulation of density functional theory
... universal density functional F of density-functional theory is a complicated and ill-behaved function of the density—in particular, F is not differentiable, making many formal ...
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Density-functional theory of polar insulators
... the density-functional theory (DFT) introduced by Hohenberg, Kohn and Sham [1,2] has become the standard method for first-principles calculations of the ground- state properties of solids, to our ...
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A density-functional theory study of the confined soft ellipsoid fluid
... elastic theory and Landau–de Gennes 10 theory have been applied to ...using density-functional theory 共 DFT 兲 , 6,7,11–13 or integral equation ...
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