Results 21 to 30 of about 38,282 (168)
A Review of Solid-Solution Models of High-Entropy Alloys Based on Ab Initio Calculations
Frontiers in Materials, 2017 Similar to the importance of XRD in experiments, ab initio calculations, as a powerful tool, have been applied to predict the new potential materials and investigate the intrinsic properties of materials in theory.
Fuyang Tian
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Screw dislocations in BCC transition metals: from ab initio modeling to yield criterion
Comptes Rendus. Physique, 2021 We show here how density functional theory calculations can be used to predict the temperature- and orientation-dependence of the yield stress of body-centered cubic (BCC) metals in the thermally-activated regime where plasticity is governed by the glide
Clouet, Emmanuel +3 more
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Physics Letters B, 2023 We propose a novel many-body framework combining the density matrix renormalization group (DMRG) with the valence-space (VS) formulation of the in-medium similarity renormalization group.
A. Tichai +7 more
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Machine learning method for tight-binding Hamiltonian parameterization from ab-initio band structure
npj Computational Materials, 2021 The tight-binding (TB) method is an ideal candidate for determining electronic and transport properties for a large-scale system. It describes the system as real-space Hamiltonian matrices expressed on a manageable number of parameters, leading to ...
Zifeng Wang +5 more
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Ab initio calculations of 5H resonant states
Physics Letters B, 2019 By solving the 5-body Faddeev-Yakubovsky equations in configuration space with realistic nuclear Hamiltonians we have studied the resonant states of 5H isotope.
R. Lazauskas, E. Hiyama, J. Carbonell
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SPARC: Simulation Package for Ab-initio Real-space Calculations
SoftwareX, 2021 We present SPARC: Simulation Package for Ab-initio Real-space Calculations. SPARC can perform Kohn–Sham density functional theory calculations for isolated systems such as molecules as well as extended systems such as crystals and surfaces, in both ...
Qimen Xu +7 more
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Short range correlations and the isospin dependence of nuclear correlation functions
Physics Letters B, 2018 Pair densities and associated correlation functions provide a critical tool for introducing many-body correlations into a wide-range of effective theories.
R. Cruz-Torres +7 more
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Applied Sciences, 2020 This study aims to examine the applicability of nuclear inelastic scattering (NIS) and conventional Mössbauer spectroscopy for calibration of the frequency scale of ab initio calculated phonon density of states (PDOS) of iron ternary chalcogenides.
Airat Kiiamov +9 more
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Ab InitioCalculation of the Hoyle State
Physical Review Letters, 2011 4 pp, 3 eps figs, version accepted for publication in Physical Review ...
Evgeny Epelbaum +3 more
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High-Resolution Photoelectron Spectroscopy and ab initio Quantum Chemistry
CHIMIA, 2004 The resolution that can be achieved by photoelectron spectroscopy has been continually improved over the past 50 years and is now sufficiently high for the rovibronic energy level structure of polyatomic molecular cations to be measured accurately ...
Stefan Willitsch +2 more
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