Results 21 to 30 of about 1,610,034 (354)
Simulations of proton transfer processes using reactive force fields [PDF]
, 2006 Within this thesis we presented the development of reactive force fields that are ca- pable to describe the dynamics of proton and hydrogen atom transfer processes.
Lammers, Sven
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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
doaj +1 more source
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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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 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
openaire +5 more sources
Symmetry matters: photodissociation dynamics of symmetrically versus asymmetrically substituted phenols [PDF]
, 2014 We report a combined experimental (H (Rydberg) atom photofragment translational spectroscopy) and theoretical (ab initio electronic structure and vibronic coupling calculations) study of the effects of symmetry on the photodissociation dynamics of ...
Marchetti, Barbara +3 more
core +1 more source
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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Ab initio calculation of inelastic scattering
Physical Chemistry Chemical Physics, 2017 We calculate nonresonant inelastic electron and X-ray scattering cross sections for bound-to-bound transitions in atoms and molecules from ab initio electronic wavefunctions.
Andrés Moreno Carrascosa +1 more
openaire +3 more sources
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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