Results 11 to 20 of about 1,006,885 (295)
Theoretical calculation for the phonon spectrum and thermodynamic functions of vanadium and its hydride [PDF]
E3S Web of Conferences, 2021 Based on density functional theory(DFT), using virtual crystal approximation and generalized gradient approximation(GGA)with pseudopotential method, the lattices and energies for five crystallines of vanadium hydrides are optimized and calculated.
Wei-rong Qiang +2 more
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First-principles core energies of isolated basal and prism screw dislocations in magnesium
Materials Research Letters, 2022 We use first-principles energy density method (EDM) to calculate atomic energies for isolated [Formula: see text]-type basal and prism screw dislocation cores in Mg and compute line energies and core energy differences.
Yang Dan, Dallas R. Trinkle
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Density functional theory calculations using the finite element method; pp. 155–178 [PDF]
Proceedings of the Estonian Academy of Sciences, 2008 We propose a method to solve KohnâSham equations and to calculate electronic states, total energy, and material properties of non-crystalline, non-periodic structures with l-dependent fully non-local real-space ab initio pseudopotentials using finite ...
Ondřej Čertík +2 more
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Nonlocal pseudopotential energy density functional for orbital-free density functional theory
Nature Communications, 2022 Orbital-free density functional theory is an electronic structure method with a low computational cost enabling large-scale material simulations. Here the authors present a novel protocol which allows for the application of nonlocal pseudopotentials to ...
Qiang Xu +4 more
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Structure and Migration Mechanisms of Small Vacancy Clusters in Cu: A Combined EAM and DFT Study
Nanomaterials, 2023 Voids in face-centered cubic (fcc) metals are commonly assumed to form via the aggregation of vacancies; however, the mechanisms of vacancy clustering and diffusion are not fully understood.
Vasileios Fotopoulos +6 more
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Improvement of functionals in density functional theory by the inverse Kohn–Sham method and density functional perturbation theory [PDF]
Journal of Physics B: Atomic, Molecular and Optical Physics, 2019 We propose a way to improve energy density functionals (EDFs) in the density functional theory based on the combination of the inverse Kohn--Sham method and the density functional perturbation theory. Difference between the known EDF and the exact one is treated as the first-order perturbation.
Tomoya Naito +2 more
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Machine learned interatomic potentials using random features
npj Computational Materials, 2022 We present a method to model interatomic interactions such as energy and forces in a computationally efficient way. The proposed model approximates the energy/forces using a linear combination of random features, thereby enabling fast parameter ...
Gurjot Dhaliwal +2 more
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Materials Reports: Energy, 2021 Being progressively applied in the design of highly active catalysts for energy devices, machine learning (ML) technology has shown attractive ability of dramatically reducing the computational cost of the traditional density functional theory (DFT ...
Xuhao Wan +3 more
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Density functional theory: methods and problems [PDF]
Journal of Physics G: Nuclear and Particle Physics, 2005 10 pages, 14 figures, invited talk at INT workshop on Nuclear Forces and the Quantum Many-Body Problem, Seattle, October ...
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A finite-volume method for fluctuating dynamical density functional theory [PDF]
Journal of Computational Physics, 2021 We introduce a finite-volume numerical scheme for solving stochastic gradient-flow equations. Such equations are of crucial importance within the framework of fluctuating hydrodynamics and dynamic density functional theory. Our proposed scheme deals with general free-energy functionals, including, for instance, external fields or interaction potentials.
Antonio Russo +5 more
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