Ab initio derivation of interatomic interactions in transition metals
An approach to the ab-initio calculation of many-body interatomic potentials
 in transition metals (TM) is developed. It is based on utilizing the local spin
 density approximation and linear superposition assumption for the density
 of the valence electrons. The analytic exp...
Saved in:
| Published in: | Condensed Matter Physics |
|---|---|
| Date: | 2001 |
| Main Authors: | Gurskii, Z., Krawczyk, J. |
| Format: | Article |
| Language: | English |
| Published: |
Інститут фізики конденсованих систем НАН України
2001
|
| Online Access: | https://nasplib.isofts.kiev.ua/handle/123456789/119757 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Journal Title: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Cite this: | Визначення із перших принципів міжатомних взаємодій у перехідних металах / Z. Gurskii, J. Krawczyk // Condensed Matter Physics. — 2001. — Т. 4, № 1(25). — С. 37-44. — Бібліогр.: 11 назв. — англ. |
Institution
Digital Library of Periodicals of National Academy of Sciences of UkraineSimilar Items
How does one extract many-body interatomic potentials from ab-initio band structure calculations
by: Gurskii, Z., et al.
Published: (1999)
by: Gurskii, Z., et al.
Published: (1999)
Elastic properties of 5d transition-metal carbides: An ab initio study
by: Mex, L., et al.
Published: (2015)
by: Mex, L., et al.
Published: (2015)
Ab initio calculations of three-body interaction in cryocrystals under pressure
by: E. E. Gorbenko, et al.
Published: (2011)
by: E. E. Gorbenko, et al.
Published: (2011)
Ab initio study to stabilities of the nanodiamond
by: L. I. Ovsiannikova
Published: (2014)
by: L. I. Ovsiannikova
Published: (2014)
Ab initio дослідження стабільності наноалмазу
by: Овсяннікова, Л.І.
Published: (2014)
by: Овсяннікова, Л.І.
Published: (2014)
Modeling of metal melts at the level of interatomic interaction
by: D. M. Tohobytska, et al.
Published: (2022)
by: D. M. Tohobytska, et al.
Published: (2022)
Molecular structure and interactions of nucleic acid components in nanoparticles: Ab initio calculations
by: Yu. V. Rubin, et al.
Published: (2012)
by: Yu. V. Rubin, et al.
Published: (2012)
Molecular structure and interactions of nucleic acid components in nanoparticles: Ab initio calculations
by: Yu. V. Rubin, et al.
Published: (2012)
by: Yu. V. Rubin, et al.
Published: (2012)
Ab Initio Calculation of Magnetic Interaction Between Edge Dislocation and Oxygen Impurity in Silicon
by: I. V. Pliushchai, et al.
Published: (2014)
by: I. V. Pliushchai, et al.
Published: (2014)
Energy partitioning on intermolecular interactions: ab initio Monte Carlo study of water dimer
by: Amano, T., et al.
Published: (2007)
by: Amano, T., et al.
Published: (2007)
Atomic structure of calcium and cadmium apatites calculated ab initio
by: V. L. Karbovskij, et al.
Published: (2013)
by: V. L. Karbovskij, et al.
Published: (2013)
Ab-initio calculations for the structural properties of Zr-Nb alloys
by: Kharchenko, V.O., et al.
Published: (2013)
by: Kharchenko, V.O., et al.
Published: (2013)
The choice of silicon nanostructures for CH₄ detection: ab-initio calculation
by: Balabai, R.M., et al.
Published: (2014)
by: Balabai, R.M., et al.
Published: (2014)
Ab initio modelling of calcium phosphate clusters and their vibrational spectra
by: Boldeskul, I.E., et al.
Published: (2006)
by: Boldeskul, I.E., et al.
Published: (2006)
Precipitation Reactions in Nickel—Hydrogen System: ab initio Study
by: Teus, S.M.
Published: (2016)
by: Teus, S.M.
Published: (2016)
Manifestation of intermolecular interactions in raman spectra and ab initio calculations of molecular aggregation in liquid ethylene glycol
by: F. H. Tukhvatullin, et al.
Published: (2014)
by: F. H. Tukhvatullin, et al.
Published: (2014)
Manifestation of intermolecular interactions in raman spectra and ab initio calculations of molecular aggregation in liquid ethylene glycol
by: F. H. Tukhvatullin, et al.
Published: (2014)
by: F. H. Tukhvatullin, et al.
Published: (2014)
Orbital free ab initio molecular dynamics simulation study of some static and dynamic properties of liquid noble metals
by: Bhuiyan, G.M., et al.
Published: (2012)
by: Bhuiyan, G.M., et al.
Published: (2012)
Passivation of CdHgTe epitaxial structures: ab initio calculations
by: R. M. Balabai
Published: (2012)
by: R. M. Balabai
Published: (2012)
The choice of silicon nanostructures for CH4 detection: ab-initio calculation
by: R. M. Balabai, et al.
Published: (2014)
by: R. M. Balabai, et al.
Published: (2014)
Ab initio modeling of the amorphization process in a Fe–Zr system
by: I. V. Pliushchai, et al.
Published: (2015)
by: I. V. Pliushchai, et al.
Published: (2015)
The study of the structure and spectral properties of HOBr molecule by ab initio methods
by: E. M. Khomenko
Published: (2011)
by: E. M. Khomenko
Published: (2011)
Ab initio calculated structure of phonon spectra of calcium and cadmium apatites
by: V. L. Karbivskyi, et al.
Published: (2011)
by: V. L. Karbivskyi, et al.
Published: (2011)
Strain energy calculations of hexagonal boron nanotubes: An ab-initio approach
by: Jain, S.K., et al.
Published: (2013)
by: Jain, S.K., et al.
Published: (2013)
Ab initio теория многочастичного взаимодействия в короткодействующем потенциале отталкивания
by: Троицкая, Е.П., et al.
Published: (2010)
by: Троицкая, Е.П., et al.
Published: (2010)
Ab initio расчеты трехчастичного взаимодействия в криокристаллах под давлением
by: Горбенко, Е.Е., et al.
Published: (2011)
by: Горбенко, Е.Е., et al.
Published: (2011)
Comparative modeling of molecular interaction of glutathione and melatonin with hydroxyl-radicals to results of on ab initio quantum-chemical calculations
by: V. V. Solovev, et al.
Published: (2012)
by: V. V. Solovev, et al.
Published: (2012)
Simulation of the antioxidant properties of melatonin on the results of ab initio quantum chemical calculations
by: Ju. Kuznetsova, et al.
Published: (2012)
by: Ju. Kuznetsova, et al.
Published: (2012)
Ab initio DFT study of ideal shear strength of polytypes of silicon carbide
by: Umeno, Y., et al.
Published: (2008)
by: Umeno, Y., et al.
Published: (2008)
Microscopic dynamics in liquid binary alloys: orbital-free \textsl{ab-initio} molecular dynamics studies
by: González, D.J., et al.
Published: (2008)
by: González, D.J., et al.
Published: (2008)
Ab initio calculation of the equilibrium positions and electronic spectra of oxygen and carbon impurities in silicon
by: T. V. Horkavenko, et al.
Published: (2016)
by: T. V. Horkavenko, et al.
Published: (2016)
Ab initio study of structural, electronic, and thermal properties of Ir₁₋xRhx alloys
by: Ahmed, Sh., et al.
Published: (2015)
by: Ahmed, Sh., et al.
Published: (2015)
Electronic structure of 2H-SnSe₂: ab initio modeling and comparison with experiment
by: Bletskan, D.I., et al.
Published: (2016)
by: Bletskan, D.I., et al.
Published: (2016)
Ab initio расчеты квантовых эффектов в кристаллах инертных газов под давлением
by: Жихарев, И.В., et al.
Published: (2011)
by: Жихарев, И.В., et al.
Published: (2011)
Исследование структуры и спектральных свойств молекулы НОBr методами ab initio
by: Хоменко, Е.М.
Published: (2011)
by: Хоменко, Е.М.
Published: (2011)
Ab initio calculations of the electronic structure for Mn2+-doped YAlO3 crystals
by: S. Piskunov, et al.
Published: (2020)
by: S. Piskunov, et al.
Published: (2020)
Electronic structure of 2H-SnSe2: ab initio modeling and comparison with experiment
by: D. I. Bletskan, et al.
Published: (2016)
by: D. I. Bletskan, et al.
Published: (2016)
Ab initio water hexamers and octamers: tool to study hydrogen-bonded pattern in liquid water
by: Kryachko, E.
Published: (1998)
by: Kryachko, E.
Published: (1998)
Ab-initio modeling of the short range order in Fe-N and Fe-C austenitic alloys
by: Timoshevskii, A.N., et al.
Published: (2011)
by: Timoshevskii, A.N., et al.
Published: (2011)
Kr–Cl stretching vibration of HKrCl: Matrix-isolation and anharmonic ab initio study
by: Lignell, Antti, et al.
Published: (2003)
by: Lignell, Antti, et al.
Published: (2003)
Similar Items
-
How does one extract many-body interatomic potentials from ab-initio band structure calculations
by: Gurskii, Z., et al.
Published: (1999) -
Elastic properties of 5d transition-metal carbides: An ab initio study
by: Mex, L., et al.
Published: (2015) -
Ab initio calculations of three-body interaction in cryocrystals under pressure
by: E. E. Gorbenko, et al.
Published: (2011) -
Ab initio study to stabilities of the nanodiamond
by: L. I. Ovsiannikova
Published: (2014) -
Ab initio дослідження стабільності наноалмазу
by: Овсяннікова, Л.І.
Published: (2014)