Results 31 to 40 of about 205,731 (294)

First-principles results for electromagnetic properties of $sd$ shell nuclei

, 2017
In this work we present $ab~initio$ shell-model calculations for electric quadrupole moments and magnetic dipole moments of $sd$ shell nuclei using valence-space Hamiltonians derived with two $ab~initio$ approaches: the in-medium similarity ...
Saxena, Archana, Srivastava, Praveen C.
core   +1 more source

Thermal collapse of spin-polarization in half-metallic ferromagnets [PDF]

, 2005
The temperature dependence of the magnetization and spin-polarization at the Fermi level is investigated for half-metallic ferromagnets. We reveal a new mechanism, where the hybridization of states forming the half-metallic gap depends on thermal spin ...
D. P. Landau, G. Bihlmayer, J. Enkovaara, M. Ležaić, Ph. Mavropoulos, S. Blügel   +5 more
core   +2 more sources

Band structures of II-VI semiconductors using Gaussian basis functions with separable ab initio pseudopotentials: Application to prediction of band offsets [PDF]

, 1996
We describe the implementation of a separable pseudopotential into the dual space approach for ab initio density-functional calculations using Gaussian basis functions.
Chen, Xiaojie, Goddard, William A., III, Hu, Jinsong, Hua, Xinlei, Langlois, Jean-Marc   +4 more
core   +1 more source

Ab initio calculations of reactions with light nuclei

EPJ Web of Conferences, 2016
An ab initio (i.e., from first principles) theoretical framework capable of providing a unified description of the structure and low-energy reaction properties of light nuclei is desirable to further our understanding of the fundamental interactions ...
Quaglioni Sofia, Hupin Guillaume, Calci Angelo, Navrátil Petr, Roth Robert   +4 more
doaj   +1 more source

Ab Initio Theory of Gate Induced Gaps in Graphene Bilayers

, 2007
We study the gate voltage induced gap that occurs in graphene bilayers using \textit{ab initio} density functional theory. Our calculations confirm the qualitative picture suggested by phenomenological tight-binding and continuum models.
A. H. MacDonald, Bhagawan Sahu, Hongki Min, P. Blaha, Sanjay K. Banerjee   +4 more
core   +1 more source

Accurate ab initio calculation of molecular constants

Journal of Research of the National Institute of Standards and Technology, 1998
Molecular constants have been computed for the ground states 2∏ of 17OH and 1Σ of 107AgH+. The valence-bond method and advanced computational technique were used to perform all-electron ab initio calculation of molecular electronic structures. The basic idea behind the model is to introduce the molecular wave functions in terms of Hartree-Fock many ...
Kotochigova, S., Tupitsyn, I.
openaire   +2 more sources

Ab-initio Green’s Functions Calculations of Atoms [PDF]

AIP Conference Proceedings, 2009
The Faddeev random phase approximation (FRPA) method is applied to calculate the ground state and ionization energies of simple atoms. First ionization energies agree with the experiment at the level of ~10 mH or less. Calculations with similar accuracy are expected to provide information required for developing the proposed quasiparticle-DFT method.
Barbieri, C, Van Neck, D, Jeong, SC, Miyatake, H, Utsano, Y, Ikezoe, H, Motobayashi, T, Bracco, A   +7 more
openaire   +4 more sources

Ab initio calculations of reactions of light nuclei

EPJ Web of Conferences, 2017
An ab initio (i.e., from first principles) theoretical framework capable of providing a unified description of the structure and low-energy reaction properties of light nuclei is desirable as a support tool for accurate evaluations of crucial reaction ...
Hupin Guillaume, Quaglioni Sofia, Navrátil Petr   +2 more
doaj   +1 more source

Generalised stacking fault energies of copper alloys - density functional theory calculations [PDF]

Journal of Mining and Metallurgy. Section B: Metallurgy, 2019
Generalised stacking fault energies of copper alloys have been calculated using density functional theory. Stacking fault energy of copper alloys is correlated with the d–electrons number of transition metal alloying element.
Muzyk M., Kurzydłowski K.J.
doaj   +1 more source

Ab initio oscillator strengths for transitions between J=1 odd and J=1,2 even excited states of Ne I [PDF]

, 2002
Ab initio theory is developed for radiative transitions between excited states of neon. Calculations of energies for even excited states J=1, J=2 supplement our previous calculations for J=1 odd excited states.
A. Hibbert, A. Hibbert, A. Hibbert, E. Avgoustoglou, E.N. Avgoustoglou, I. M. Savukov, I.M. Savukov, I.M. Savukov, J.M. Bridges, M.J. Seaton, M.J. Seaton, U.I. Safronova, V.A. Dzuba   +12 more
core   +2 more sources