Results 221 to 230 of about 153,676 (265)

First-principles calculations of hyperfine parameters

Physical Review B, 1993
Hyperfine parameters obtained from experimental techniques such as electron paramagnetic resonance contain a wealth of information about defects in semiconductors. Detailed structural information can only be extracted, however, if accurate calculations are available with which the experimental quantities can be compared.
, Van de Walle CG, , Blöchl
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First Principles NMR Calculations by Fragmentation

The Journal of Physical Chemistry A, 2007
The nuclear magnetic shielding tensor is a molecular property that can be computed from first principles. In this work we show that by utilizing the fragmentation approach, one is able to accurately compute this property for a large class of molecules.
Lee, A.M., Bettens, R.P.A.
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First-Principle Calculations of Large Fullerenes

Journal of Chemical Theory and Computation, 2008
State of-the-art density functional theory calculations have been performed for the large fullerenes C180, C240, C320, and C540 using the linear combination of Gaussian-type orbitals density functional theory (LCGTO-DFT) approach. For the calculations all-electron basis sets were employed.
Patrizia, Calaminici, Gerald, Geudtner, Andreas M, Köster   +2 more
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Interatomic Potentials From First-Principles Calculations

MRS Proceedings, 1992
ABSTRACTWe propose a new scheme to extract “optimal” interatomic potentials starting from a large number of atomic configurations (and their forces) obtained from first-principles calculations. The method appears to be able to overcome the difficulties encountered by traditional fitting approaches when using rich and complex analytical forms, and ...
ERCOLESSI, Furio, ADAMS J. B.
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First-Principles Calculation of Stress

Physical Review Letters, 1983
A generalization of the virial theorem is presented for all components of the average stress tensor of arbitrary systems of interacting particles. Explicit expressions are given for local-density-functional calculations and the method is tested by ab initio pseudopotential calculations on silicon.
O. H. Nielsen, Richard M. Martin
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SAKE: first-principles electron transport calculation code

Journal of Physics: Condensed Matter, 2020
We developed and implemented a numerical code called SAKE, which stands for (simulation code for atomistic Kohn-Sham equation). We developed it for first-principle electron transport calculations based on density-functional theory and non-equilibrium Green's function formalism.
H Takaki, N Kobayashi, K Hirose
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First principles surface phonon calculations

Journal of Electron Spectroscopy and Related Phenomena, 1990
Abstract Advances in computer speeds and computational techniques have enabled us to calculate total energies and forces at crystalline surfaces with a high degree of accuracy from first principles self-consistent calculations. These techniques have been used to study the geometries and surface force constants on the low-indexed faces of Al, Na, Ag ...
Ho, K. M., Bohnen, K. P.
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HfNi and its hydrides – First principles calculations

International Journal of Hydrogen Energy, 2010
Abstract Hydrogen induced modifications to the structural, electronic and bonding properties of HfNi are investigated by performing first principles calculations. The full-potential linearized augmented plane waves (FP-LAPW) code based on the density functional theory (DFT) was used.
Ćirić, Katarina D., Koteski, Vasil J., Stojić, Dragica Lj., Radaković, Jana, Ivanovski, Valentin N.   +4 more
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First-Principles Calculation of Self-Diffusion Coefficients

Physical Review Letters, 2008
We demonstrate a first-principles method to compute all factors entering the vacancy-mediated self-diffusion coefficient. Using density functional theory calculations of fcc Al as an illustrative case, we determine the energetic and entropic contributions to vacancy formation and atomic migration.
M, Mantina, Y, Wang, R, Arroyave, L Q, Chen, Z K, Liu, C, Wolverton   +5 more
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First-Principles Calculation

2019
This chapter describes the application of first-principles calculation to investigate the structure and properties of different classes of glasses. These include insulating glasses, three types of metallic glasses, and an example of an amorphous metal–organic framework as an emerging hybrid organic glass.
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