elphbolt is a modern Fortran (2018 standard) code for efficiently solving the coupled electron–phonon Boltzmann transport equations from first principles.Using results from density functional and density functional p...elphbolt is a modern Fortran (2018 standard) code for efficiently solving the coupled electron–phonon Boltzmann transport equations from first principles.Using results from density functional and density functional perturbation theory as inputs,it can calculate the effect of the non-equilibrium phonons on the electronic transport (phonon drag) and non-equilibrium electrons on the phononic transport (electron drag) in a fully self-consistent manner and obeying the constraints mandated by thermodynamics.It can calculate the lattice,charge,and thermoelectric transport coefficients for the temperature gradient and electric fields,and the effect of the mutual electron–phonon drag on these transport properties.The code fully exploits the symmetries of the crystal and the transport-active window to allow the sampling of extremely fine electron and phonon wave vector meshes required for accurately capturing the drag phenomena.The coarray feature of modern Fortran,which offers native and convenient support for parallelization,is utilized.The code is compact,readable,well-documented,and extensible by design.展开更多
基金This project was funded by the EU-H2020 through H2020-NMBP-TO-IND project GA n.814487 (INTERSECT)ICN2 is supported by the Severo Ochoa program from Spanish MINECO (Grant No.SEV-2017-0706) and the CERCA Program of Generalitat de Catalunya+3 种基金Work at Boston College (contributions to code testing and ab initio thermoelectric transport calculations for silicon) was supported by the US Department of Energy (DOE),Office of Science,Basic Energy Sciences under award # DE-SC0021071NHP acknowledges helpful discussions with Vladimir Dikan,José María Escartín,Xavier Cartoixà,and Riccardo Rurali.We thankfully acknowledge the computer resources at MareNostrum and La Palma and the technical support provided by Barcelona Supercomputing Center (FI-2021-1-0016)the Center for Astrophysics in La Palma (QS-2021-1-0022),respectivelyWe also acknowledge computational support from the Boston College Linux clusters and those at ICN2 provided by Grant PGC2018-096955-B-C43 funded by MCIN/AEI/10.13039/501100011033 and “ERDF A way of making Europe”.
文摘elphbolt is a modern Fortran (2018 standard) code for efficiently solving the coupled electron–phonon Boltzmann transport equations from first principles.Using results from density functional and density functional perturbation theory as inputs,it can calculate the effect of the non-equilibrium phonons on the electronic transport (phonon drag) and non-equilibrium electrons on the phononic transport (electron drag) in a fully self-consistent manner and obeying the constraints mandated by thermodynamics.It can calculate the lattice,charge,and thermoelectric transport coefficients for the temperature gradient and electric fields,and the effect of the mutual electron–phonon drag on these transport properties.The code fully exploits the symmetries of the crystal and the transport-active window to allow the sampling of extremely fine electron and phonon wave vector meshes required for accurately capturing the drag phenomena.The coarray feature of modern Fortran,which offers native and convenient support for parallelization,is utilized.The code is compact,readable,well-documented,and extensible by design.
