Akwụkwọ ntuziaka onye ọrụ Wannier 90 Open-Source Software
Okwu mmalite
Wannier90 bụ ngwa mgbako mepere emepe ejiri na quantum chemistry na condensed matter physics iji gbakọọ ọrụ Wannier nke ukwuu (MLWFs). A na-arụ ya n'ọtụtụ ebe maka nyocha usoro nhazi eletrọnịkị enwetara site na koodu ụkpụrụ mbụ dị ka Quantum ESPRESSO, VASP, ABINIT na ndị ọzọ. Ọrụ Wannier na-enye nnochite anya oghere nke ụlọ eletrọnịkị, nke bara uru nke ukwuu maka iwulite ụdị njide siri ike, ịgbakọ usoro Berry, polarization dielectric, na akụrụngwa topological nke ihe.
Ajụjụ
Kedu ihe a na-eji Wannier90?
Wannier90 na-agbakọ ọrụ Wannier nke ọma site na steeti Bloch, na-eme ka nyocha zuru ezu nke ihe owuwu eletrọnịkị, wuo ụdị njikọ siri ike, yana nyocha nke topological na akụrụngwa njem.
Wannier90 dakọtara na koodu DFT?
Ee, Wannier90 interfaces nwere ọtụtụ ngwungwu arụmọrụ arụmọrụ DFT dị ka Quantum ESPRESSO, VASP, ABINIT, SIESTA, na WIEN2k, na-enye ohere iji data nhazi eletrọnị mee ihe n'enweghị nsogbu.
Kedu ihe kacha arụ ọrụ Wannier MLWFs?
MLWF bụ otu ọrụ orthogonal etinyere n'ime ezigbo oghere nke na-enye foto nwere nghọta nke njikọ na mpaghara eletrọnịkị na ihe siri ike. Ha bara uru maka ịkọwa ihe owuwu gbagwojuru anya na iwulite ụdịdị dị mma.
Enwere ike iji Wannier90 maka njikọta ihe nhazi band?
Ee, ọ na-eji MLWFS na-ejikọ sistemu igwe eletrọnịkị nke ọma, na-enye nsonaazụ ziri ezi yana ọnụ ahịa mgbako belatara ma e jiri ya tụnyere ngụkọta DFT.
Wannier90 dabara adaba maka nyocha ihe topological?
Kpamkpam. Wannier90 na-akwado ngụkọ nke invariants topological dị ka Berry curvature, Chern nọmba, na Z2 indices, na-eme ka ọ bụ isi ngwá ọrụ na-amụ topological insulators na semimetals.
Kedu ka m ga-esi wụnye Wannier90?
Enwere ike chịkọta Wannier90 site na isi mmalite site na iji ngwaọrụ nrụpụta ọkọlọtọ na Linux na macOS. Ọ dịkwa n'ọtụtụ nkesa Linux yana ebe nchekwa ngwanrọ sayensị dị ka Spack na Conda.
Wannier90 ọ bụ enyi na enyi maka ndị mbido?
Ọ bụ ezie na Wannier90 chọrọ nghọta bụ isi nke usoro ihe omume eletrọnịkị, edekọtara ya nke ọma yana nkuzi yana obodo ndị ọrụ na-enyere aka.
Kedu asụsụ mmemme ka e dere na Wannier90?
Edere Wannier90 na Fortran 90, yana ntinye na ntinye aka site na ederede dị mfe files.
Enwere ike iji Wannier90 maka sistemụ njikọ orbit?
Ee, Wannier90 na-akwado spinor wavefunctions, na-enye ohere nyocha nke sistemu na spin-orbit njikọ SOC.