Results 11 to 20 of about 205,731 (294)
Indonesian Journal of Chemistry, 2010 The structure and NMR chemical shifts of endo-cone [CS2(p-methylcalix[4]arene)] complex have been computationally investigated using BIO+ force fields, semi-empirical (PM3) and ab initio (RHF/6-311G++(d,p)) calculations. The first comparison of ab initio
Hanggara Sudrajat +4 more
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HHG probing of atomic dipoles by electronic wave-packet caustics [PDF]
EPJ Web of Conferences, 2019 We exploit high-order harmonic generation spectroscopy at the caustics of the recombining electron wave-packet as a method for directly comparing experimental spectra with ab-initio theories.
Faccialà Davide +9 more
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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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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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Ab InitioCalculation of Molecular Diffraction [PDF]
Journal of Chemical Theory and Computation, 2014 We discuss the application of ab initio X-ray diffraction (AIXRD) to the interpretation of time-resolved and static X-ray diffraction. In our approach, elastic X-ray scattering is calculated directly from the ab initio multiconfigurational wave function via a Fourier transform of the electron density, using the first Born approximation for elastic ...
Northey, Thomas +2 more
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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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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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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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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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