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
Ab Initio Molecular Dynamics Study of Heterogeneity at Amorphous Silica/Water Interface [PDF]
, 2022 We study the surface heterogeneity of the amorphous silica/water interface by ab initio molecular dynamics simulations. The structure of bulk amorphous silica produced by thermal annealing and the silanol (Si-OH) density at the silica surface reproduce ...
Tatsuya, Joutsuka, Tatsuya Joutsuka
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Ab initio simulations of iron-nickel alloys at Earth's core conditions [PDF]
, 2012 We report ab initio density functional theory calculations on iron–nickel (FeNi) alloys at conditions representative of the Earth's inner core. We test different concentrations of Ni, up to ∼39 wt% using ab initio lattice dynamics, and investigate the ...
Brodholt, JP, Vocadlo, L, Cote, AS
core
Simulating Dye-Sensitized TiO2 Heterointerfaces in Explicit Solvent: Absorption Spectra, Energy Levels, and Dye Desorption [PDF]
, 2011 Dye-sensitized solar cells (DSCs) represent a valuable, efficient, and low-cost alternative to conventional semiconductor photovoltaic devices. A deeper understanding of the dye/semiconductor heterointerface and of the dye-sensitized semiconductor ...
Fantacci, Simona +2 more
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Ab initio nonrigid X-ray nanotomography
Nature Communications, 2019 Radiation induced sample deformation can be a limiting factor for X-ray imaging resolution at the nanoscale. The authors report a tomographic model that estimates and accounts for morphological changes during data acquisition and enables reconstruction ...
Michal Odstrcil +7 more
doaj +1 more source
Investigating Tunneling Controlled Chemical Reactions Through Ab-Initio Ring Polymer Molecular Dynamics [PDF]
, 2021 We use the ab-initio ring polymer molecular dynamics (RPMD) approach to investigate tunneling controlled reactions in methylhydroxycarbene. Nuclear tunneling effects enable molecules to overcome the barriers which can not be overcome classically.
Pengfei, Huo, Xinyang, Li
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High-speed and low-power molecular dynamics processing unit (MDPU) with ab initio accuracy
npj Computational MaterialsMolecular dynamics (MD) is an indispensable atomistic-scale computational tool widely-used in various disciplines. In the past decades, nearly all ab initio MD and machine-learning MD have been based on the general-purpose central/graphics processing ...
Pinghui Mo +23 more
doaj +1 more source
Indonesian Journal of Chemistry, 2010 Ab initio calculations have been performed in order to investigate the conformational characteristics of p-(nitro)methoxycalix[4]arene and p-(tert-butyl)methoxycalix[4]arene.
Hanggara Sudrajat +3 more
doaj +1 more source
When should unconstitutionality mean void ab initio? [PDF]
, 1994 This article considers the effect of a court determination that a law is unconstitutional. It looks at how activities that have been regulated pursuant to the unconstitutional law should be dealt with.
Fitzgerald, Brian F.
core
Ab initio pair potentials at metal-ceramic interfaces
, 1999 A systematic approach is proposed to obtain the interfacial interatomic potentials. By inverting ab initio adhesive energy curves for the metal-MgO ceramic interfaces, We derive interfacial potentials between Ag and O2-, Ag and Mg2+, Al and O2-, Al and ...
姚裕贵 +4 more
core +1 more source