Results 1 to 10 of about 174,622 (227)

Ab initio calculation of energy levels for phosphorus donors in silicon [PDF]

Scientific Reports, 2017
The s manifold energy levels for phosphorus donors in silicon are important input parameters for the design and modeling of electronic devices on the nanoscale. In this paper we calculate these energy levels from first principles using density functional
J. S. Smith, A. Budi, M. C. Per, N. Vogt, D. W. Drumm, L. C. L. Hollenberg, J. H. Cole, S. P. Russo   +7 more
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Ab initio calculation of real solids via neural network ansatz [PDF]

Nature Communications, 2022
Solving the many-body electronic structure of real solids is a grand challenge in condensed matter physics and materials science. Here authors present a machine learning ab initio architecture for real solids, which combines molecular neural network ...
Xiang Li, Zhe Li, Ji Chen
doaj   +2 more sources

Ab initio calculation of Li7 photodisintegration [PDF]

Physics Letters B, 2004
The Li7 total photoabsorption cross section is calculated microscopically. As nucleon-nucleon interaction the semi-realistic central AV4' potential with S- and P-wave forces is taken.
Ahrens, Bacca, Bacca, Barnea, Barnea, Barnea, Barnea, Efros, Efros, Efros, Efros, Giuseppina Orlandini, Hartmuth Arenhövel, Marchisio, Navrátil, Navrátil, Nir Barnea, Pieper, Pieper, Sonia Bacca, Suzuki, Winfried Leidemann   +21 more
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Ab initio calculation of the Hoyle state [PDF]

Physical Review Letters, 2011
The Hoyle state plays a crucial role in the hydrogen burning of stars heavier than our sun and in the production of carbon and other elements necessary for life.
C. F. von Weizsäcker, Dean Lee, Evgeny Epelbaum, Hermann Krebs, S. C. Pieper, Ulf-G. Meißner   +5 more
core   +7 more sources

Hyperneutron Stars from an Ab Initio Calculation

The Astrophysical Journal
The equation of state (EOS) of neutron matter plays a decisive role in understanding the neutron star properties and the gravitational waves from neutron star mergers. At sufficient densities, the appearance of hyperons generally softens the EOS, leading
Hui Tong, Serdar Elhatisari, Ulf-G. Meißner​   +2 more
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Topological properties of a self-assembled electrical network via ab initio calculation. [PDF]

Sci Rep, 2017
Stephenson C, Lyon D, Hübler A.
europepmc   +3 more sources

Astrophysical S-factor for the 2H(ρ,γ)3He reaction at big-bang nucleosynthesis energies [PDF]

EPJ Web of Conferences, 2020
We report on our latest experimental study of the 2H(ρ,γ)3He reaction in the energy range of interest for big-bang nucleosynthesis. The differential cross section at 135° and γ)-ray angular distributions were measured and compared with the results ...
Tišma Isabela, Lipoglavšek Matej, Mihoviloviĉ Miha, Markelj Sabina, Vencelj Matjaž, Vesić Jelena   +5 more
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Method for estimating elastic modulus of doped semiconductors by using ab initio calculations—Doping effect on Young’s modulus of silicon crystal

AIP Advances, 2023
A novel method for estimating the elastic modulus of doped semiconductors using ab initio calculation is demonstrated for a Si crystal. The elastic modulus of various materials basically depends on lattice constants on which dependence is shown by ab ...
Eiji Kamiyama, Koji Sueoka
doaj   +1 more source

Impact of training and validation data on the performance of neural network potentials: A case study on carbon using the CA-9 dataset

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, Tom Rothe, Gustav Johansson, Fredrik Sandin, J. Andreas Larsson, Yoshiyuki Miyamoto   +5 more
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Many-core Optimization Method for the Calculation of Ab initio Polarizability [PDF]

Jisuanji kexue, 2023
Density-functional perturbation theory(DFPT) based on quantum mechanics can be used to calculate a variety of physicochemical properties of molecules and materials and is now widely used in the research of new materials.Meanwhile,heteroge-neous many-core
LUO Haiwen, WU Yangjun, SHANG Honghui
doaj   +1 more source