Results 31 to 40 of about 1,053,365 (324)
Ab Initio Machine Learning in Chemical Compound Space [PDF]
Chemical Reviews, 2020 Chemical compound space (CCS), the set of all theoretically conceivable combinations of chemical elements and (meta-)stable geometries that make up matter, is colossal.
B. Huang, O. A. von Lilienfeld
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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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Ab-Initio Solution of the Many-Electron Schrödinger Equation with Deep Neural Networks [PDF]
Physical Review Research, 2019 Given access to accurate solutions of the many-electron Schr\"odinger equation, nearly all chemistry could be derived from first principles. Exact wavefunctions of interesting chemical systems are out of reach because they are NP-hard to compute in ...
David Pfau +3 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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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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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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Carbon Trends, 2023 Machine learning has grown in use for constructing potential energy surfaces for their ability to theoretically recreate any function given enough training as well as their fast predictive powers after being trained.
Kazuumi Fujioka +3 more
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