Electron confinement and magnetism of (LaTiO3)1/(SrTiO3)5 heterostructure: A diffusion quantum Monte Carlo study.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00678
Abstract: We have applied the diffusion quantum Monte Carlo (DMC) method to study the electron confinement and magnetic structure in the (LaTiO3)1/(SrTiO3)5 heterostructure. The DMC results were compared with various density functional theory (DFT) methods, including… read more here.
Keywords: latio3; monte carlo; quantum monte; latio3 srtio3 ... See more keywords
Charge Density and Redox Potential of LiNiO2 Using AbInitio Diffusion Quantum Monte Carlo
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.9b10372.s001
Abstract: We investigate the charge densities, lithium intercalation potentials, and Li-diffusion barrier energies of LixNiO2 (0.0 < x < 1.0) system using the diffusion quantum Monte Carlo (DMC) method. We find an average redox potential of… read more here.
Keywords: diffusion; monte carlo; quantum monte; charge ... See more keywords
Diffusion of quantum vortices
Sign Up to like & getrecommendations! Published in 2018 at "Physical Review A"
DOI: 10.1103/physreva.98.023608
Abstract: We determine the evolution of a cluster of quantum vortices initially placed at the centre of a larger vortex-free region. We find that the cluster spreads out spatially. This spreading motion consists of two effects:… read more here.
Keywords: diffusion quantum; quantum; quantum vortices; cluster ... See more keywords