Density Functional Theory (dft)
Deep learning and density-functional theory
... (KS) density functional theory (DFT)[3] is the standard theoretical tool to study nanoscale sys- ...electron density in conjunction with machine ...
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Fourteen Easy Lessons in Density Functional Theory
... ABSTRACT: Density functional theory (DFT) is now the most commonly used method of electronic structure calculation in both condensed matter physics and quantum chemistry, thanks in part to the focus ...
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Density-functional theory for fluids in porous media
... equation theory and replica Ornstein-Zernike equations 关3,4兴. Density-functional theory 共DFT兲 关5兴 is a powerful ap- proach to equilibrium 共fully annealed兲 fluids 关6兴 and solids ...
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Coarse-Graining Kohn-Sham Density Functional Theory
... Chapter 3 Mesh-free convex approximation scheme for Kohn-Sham density functional theory In the previous chapter, we provided a non-periodic, finite-element formulation for DFT. How- ever, the ...
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Application of density functional theory in the synthesis of electroactive polymers
... Density functional theory (DFT) has been used to predict the outcome of electropolymerisation reactions by calculating t h e unpaired electron x-spin density distrib[r] ...
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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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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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Advanced Density Functional Theory Methods tor Materials Science
... In developing the equation of state we need a robust way to calculate thermody- namic properties across a huge range of conditions. Molecular dynamics is the typical means to efficiently investigate thermodynamic ...
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The importance of current contributions to shielding constants in density functional theory
... by density-functional theory are ...electron density functions and used to define accurate—but cur- rent independent—density-functional shielding ...common ...
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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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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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Density Functional Theory Study On The Copper(ii) Complex Of Benzimidazole
... To design more effective metal complexes with benzimidazole, predict their properties and choose a more suitable one for a specific application, theoretical study at the molecular level seems to be necessary. A great ...
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Computational predictions of energy materials using density functional theory
... by density functional theory Knowledge of a material’s crystal structure (that is, the spatial arrangement of its atoms) is essential for understanding its properties and is a prerequisite for ...
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Density-functional theory of polar insulators
... † Department of Physics, University of York, Heslington, York YO1 5DD, U.K. (February 1, 2008) Abstract We examine the density-functional theory of macroscopic insulators, obtained in the ...
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Uniform magnetic fields in density functional theory
... a density-functional formalism adapted to uniform external magnetic fields that is intermediate between conventional Density Functional Theory and Current-Density ...
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Nuclear fission in covariant density functional theory
... 1 Department of Physics and Astronomy, Mississippi State University, MS 39762, USA 2 Department of Physics, Faculty of Science, An-Najah National University, Nablus, Palestine 3 Fakultät für Physik, Technische ...
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Recent Progress in Lattice Density Functional Theory
... the density-functional theory of lattice models are ...the density matrix γ ij with respect to the orbitals or lattice sites i and j is ...interaction-energy functional W [ γ ] with ...
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Machine learning density functional theory for the Hubbard model
... learning density functional theory for the Hubbard model James Nelson, * Rajarshi Tiwari, † and Stefano Sanvito ‡ School of Physics, AMBER and CRANN Institute, Trinity College, Dublin 2, Ireland ...
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Phase-space approach to dynamical density functional theory
... the density field is sufficient to capture the relevant physics of the ...dynamical density functional theory (DDFT) has been put forward by several authors 11 - 19 ...one-particle ...
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Crystal structure prediction based on density functional theory
... • Hydrogen has been touted as a promising alternative energy source due to its clean reaction with oxygen without producing greenhouse gases. For mobile applications in fuel cell vehicles a safe, reversible and ...
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