Results 21 to 30 of about 379,294 (295)
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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Carbon Trends, 2021 The use of machine learning to accelerate computer simulations is on the rise. In atomistic simulations, the use of machine learning interatomic potentials (ML-IAPs) can significantly reduce computational costs while maintaining accuracy close to that of
Daniel Hedman +5 more
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NUCLEAR STRUCTURE – “AB INITIO” [PDF]
A New Era of Nuclear Structure Physics, 2004 An ab-initio description of atomic nuclei that solves the nuclear many-body problem for realistic nuclear forces is expected to possess a high degree of predictive power. In this contribution we treat the main obstacle, namely the short-ranged repulsive and tensor correlations induced by the realistic nucleon-nucleon interaction, by means of a unitary ...
Feldmeier, Hans +2 more
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Ab initio Vibration-Rotation Spectroscopy
CHIMIA, 2004 This review surveys recent theoretical work from our group in the area of vibration-rotation spectroscopy. It addresses the computation of anharmonic force fields and spectroscopic constants in the context of rovibrational perturbation theory as
Walter Thiel
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Journal of High Energy Physics, 2011 66 pages; section 4.3 expanded slightly, several typos corrected, version to appear in ...
Kim, H, Park, J, Wang, Z, Yi, P
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TAO-DFT-Based Ab Initio Molecular Dynamics
Frontiers in Chemistry, 2020 Recently, AIMD (ab initio molecular dynamics) has been extensively employed to explore the dynamical information of electronic systems. However, it remains extremely challenging to reliably predict the properties of nanosystems with a radical nature ...
Shaozhi Li, Jeng-Da Chai, Jeng-Da Chai
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Physical Review Research, 2021 Average atom (AA) models allow one to efficiently compute electronic and optical properties of materials over a wide range of conditions and are often employed to interpret experimental data.
G. Massacrier +4 more
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Ab initio alpha–alpha scattering [PDF]
Nature, 2015 Processes involving alpha particles and alpha-like nuclei comprise a major part of stellar nucleosynthesis and hypothesized mechanisms for thermonuclear supernovae. In an effort towards understanding alpha processes from first principles, we describe in this letter the first ab initio calculation of alpha-alpha scattering.
Serdar Elhatisari +7 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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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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