Charge and Exciton Transfer Simulations using Machine-Learned Hamiltonians.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00246
Abstract: Quantum mechanical simulations of charge and exciton transfer in molecular organic materials are a key method to increase our understanding of organic semiconductors. Our goal is to build an efficient multi-scale model to predict charge… read more here.
Keywords: machine; transfer simulations; exciton transfer; charge exciton ... See more keywords
Resolution convergence in cosmological hydrodynamical simulations using adaptive mesh refinement
Sign Up to like & getrecommendations! Published in 2018 at "Monthly Notices of the Royal Astronomical Society"
DOI: 10.1093/mnras/sty673
Abstract: We have explored the evolution of gas distributions from cosmological simulations carried out using the RAMSES adaptive mesh refinement (AMR) code, to explore the effects of resolution on cosmological hydrodynamical simulations. It is vital to… read more here.
Keywords: resolution; cosmological hydrodynamical; adaptive mesh; mesh refinement ... See more keywords