Results 41 to 50 of about 1,053,365 (324)
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 +4 more
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 +5 more
core +2 more sources
Physical Review Research, 2021 Accurate knowledge of phase coexistence regions, i.e., solubility gaps (SGs), is key to the development of mixed transition metal oxides for various applications, such as thermochemical energy storage, or catalysis.
Suzanne K. Wallace +5 more
doaj +1 more source
Indonesian Journal of Chemistry, 2010 The structure and NMR chemical shifts of endo-cone [CS2(p-methylcalix[4]arene)] complex have been computationally investigated using BIO+ force fields, semi-empirical (PM3) and ab initio (RHF/6-311G++(d,p)) calculations. The first comparison of ab initio
Hanggara Sudrajat +4 more
doaj +1 more source
Ab initio lattice dynamics of nonconducting crystals by systematic fragmentation [PDF]
, 2016 A systematic method for approximating the ab initio electronic energy of crystal lattices has been improved by the incorporation of long range electrostatic and dispersion interactions.
Collins, Michael A.
core +1 more source
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
A New AB Initio Repeats Finding Algorithm for Reference Genome [PDF]
Journal of Interdisciplinary Sciences, 2017 It has become clear that repetitive sequences have played multiple roles in eukaryotic genome evolution. However, identification of repetitive elements can be difficult in the ab initio manner from reference sequence.
Shuaibin Lian +3 more
doaj
Ab initio simulation of warm dense matter [PDF]
Physics of Plasmas, 2019 Warm dense matter (WDM) -- an exotic state of highly compressed matter -- has attracted high interest in recent years in astrophysics and for dense laboratory systems. At the same time, this state is extremely difficult to treat theoretically.
M. Bonitz +10 more
semanticscholar +1 more source
New Algebraic Formulation of Density Functional Calculation
, 2000 This article addresses a fundamental problem faced by the ab initio community: the lack of an effective formalism for the rapid exploration and exchange of new methods.
Arias, T. A., Ismail-Beigi, Sohrab
core +2 more sources
Ab initio phase diagram and nucleation of gallium
Nature Communications, 2020 Elemental gallium possesses several intriguing properties, such as a low melting point, a density anomaly and an electronic structure in which covalent and metallic features coexist.
H. Niu +3 more
semanticscholar +1 more source