Wannier 90 Open-Source Software Tool User Manual
Taw qhia
Wannier90 yog ib qho cuab yeej qhib kev suav siv hauv quantum chemistry thiab condensed teeb meem physics los xam cov haujlwm hauv cheeb tsam loj tshaj plaws Wannier (MLWFs). Nws yog dav siv rau kev txheeb xyuas cov qauv siv hluav taws xob tau txais los ntawm thawj cov cai xws li Quantum ESPRESSO, VASP, ABINIT, thiab lwm yam. Wannier muaj nuj nqi muab ib qho chaw sawv cev ntawm thaj chaw ntawm cov qauv hluav taws xob, uas muaj txiaj ntsig zoo rau kev tsim cov qauv nruj nruj, suav Berry theem, dielectric polarization, thiab topological khoom ntawm cov khoom.
FAQs
Wannier90 siv rau dab tsi?
Wannier90 suav nrog ntau qhov chaw nyob hauv Wannier ua haujlwm los ntawm Bloch xeev, ua kom muaj kev soj ntsuam ntxaws ntxaws ntawm cov qauv hluav taws xob, kev tsim kho cov qauv nruj nruj, thiab tshawb nrhiav cov khoom topological thiab kev thauj mus los.
Puas yog Wannier90 tau tshaj DFT cov lej?
Yog lawm, wannier90 interfaces nrog ntau qhov kev ua haujlwm ntau lub tswv yim dft pob uas zoo li qas, thiab weniet2k, tso cai siv cov ntaub ntawv hluav taws xob.
Dab tsi yog qhov chaw ua haujlwm loj tshaj plaws Wannier MLWFs?
MLWFs yog ib txheej ntawm orthogonal functions localized nyob rau hauv tiag tiag qhov chaw uas muab ib tug intuitive daim duab ntawm kev sib raug zoo thiab hluav taws xob localization nyob rau hauv cov khib nyiab. Lawv muaj txiaj ntsig zoo rau kev txhais cov txheej txheem nyuaj thiab tsim cov qauv zoo.
Wannier90 puas tuaj yeem siv rau kev sib cuam tshuam cov qauv band?
Yog lawm, nws zoo interpolates hluav taws xob band qauv siv MLWFS, muab cov txiaj ntsig tau zoo nrog cov nqi qis dua piv rau cov kev suav DFT ncaj qha.
Puas yog Wannier90 haum rau kev tshuaj xyuas cov ntaub ntawv topological?
kiag li. Wannier90 txhawb nqa kev suav ntawm topological invariants xws li Berry curvature, Chern naj npawb, thiab Z2 indices, ua rau nws yog ib qho tseem ceeb hauv kev kawm ntawm topological insulators thiab semimetals.
Kuv yuav nruab Wannier 90 li cas?
Wannier90 tuaj yeem muab tso ua ke los ntawm qhov chaw siv tus qauv tsim cov cuab yeej ntawm Linux thiab macOS. Nws kuj tseem muaj nyob hauv ntau qhov kev faib tawm Linux thiab cov chaw khaws ntaub ntawv tshawb fawb xws li Spack thiab Conda.
Puas yog Wannier90 user-friendly rau beginners?
Thaum Wannier90 xav tau kev nkag siab yooj yim ntawm cov qauv siv hluav taws xob, nws muaj cov ntaub ntawv zoo thiab muaj kev txhawb nqa dav los ntawm kev qhia thiab pab pawg neeg siv.
Cov lus programming twg yog Wannier90 sau rau hauv?
Wannier90 feem ntau yog sau rau hauv Fortran 90, nrog cov tswv yim thiab cov khoom siv los ntawm cov ntawv yooj yim files.
Wannier90 puas tuaj yeem siv rau kev sib txuas ntawm lub voj voog sib txuas?
Yog lawm, Wannier90 txhawb nqa spinor wavefunctions, tso cai rau kev tsom xam ntawm cov tshuab nrog spin-orbit coupling SOC.