Results 31 to 40 of about 379,294 (295)
Carbon Trends, 2023 Machine learning has grown in use for constructing potential energy surfaces for their ability to theoretically recreate any function given enough training as well as their fast predictive powers after being trained.
Kazuumi Fujioka +3 more
doaj +1 more source
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
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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
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
Ab initio energies of nonconducting crystals by systematic fragmentation [PDF]
, 2015 A systematic method for approximating the ab initio electronic energy of molecules from the energies of molecular fragments has been adapted to estimate the total electronic energy of crystal lattices. The fragmentation method can be employed with any ab
Collins, Michael A. +1 more
core +1 more source
Machine learning method for tight-binding Hamiltonian parameterization from ab-initio band structure
npj Computational Materials, 2021 The tight-binding (TB) method is an ideal candidate for determining electronic and transport properties for a large-scale system. It describes the system as real-space Hamiltonian matrices expressed on a manageable number of parameters, leading to ...
Zifeng Wang +5 more
doaj +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
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
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
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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