文件列表:

LICENSE.md (35141, 2020-04-27)
__init__.py (0, 2020-04-27)
clean.py (216, 2020-04-27)
examples (0, 2020-04-27)
examples\0d (0, 2020-04-27)
examples\0d\AAH_model (0, 2020-04-27)
examples\0d\AAH_model\main.py (1298, 2020-04-27)
examples\0d\SCF_graphene_island (0, 2020-04-27)
examples\0d\SCF_graphene_island\crystal.xyz (7620, 2020-04-27)
examples\0d\SCF_graphene_island\main.py (1227, 2020-04-27)
examples\0d\SC_AF (0, 2020-04-27)
examples\0d\SC_AF\MULTILDOS (0, 2020-04-27)
examples\0d\SC_AF\MULTILDOS\MULTILDOS.TXT (1118, 2020-04-27)
examples\0d\SC_AF\crystal.xyz (2738, 2020-04-27)
examples\0d\SC_AF\main.py (699, 2020-04-27)
examples\0d\aahf (0, 2020-04-27)
examples\0d\aahf\main.py (1130, 2020-04-27)
examples\0d\density_matrix (0, 2020-04-27)
examples\0d\density_matrix\crystal.xyz (5124, 2020-04-27)
examples\0d\density_matrix\main.py (623, 2020-04-27)
examples\0d\evolution_correlation (0, 2020-04-27)
examples\0d\evolution_correlation\main.py (980, 2020-04-27)
examples\0d\harper_correlator (0, 2020-04-27)
examples\0d\harper_correlator\main.py (534, 2020-04-27)
examples\0d\harper_response (0, 2020-04-27)
examples\0d\harper_response\main.py (834, 2020-04-27)
examples\0d\harper_scf (0, 2020-04-27)
examples\0d\harper_scf\main.py (1163, 2020-04-27)
examples\0d\kekule_scf (0, 2020-04-27)
examples\0d\kekule_scf\main.py (688, 2020-04-27)
examples\0d\kpm_correlator (0, 2020-04-27)
examples\0d\kpm_correlator\main.py (1137, 2020-04-27)
examples\0d\kpm_density_matrix_ij (0, 2020-04-27)
examples\0d\kpm_density_matrix_ij\main.py (1281, 2020-04-27)
examples\0d\ldos_chain (0, 2020-04-27)
examples\0d\ldos_chain\MULTILDOS (0, 2020-04-27)
examples\0d\ldos_chain\MULTILDOS\MULTILDOS.TXT (9017, 2020-04-27)
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# AIM # This is a Python library to compute tight binding models in different dimensionalities and based on a variety of different lattices. # CAPABILITIES # - 0d, 1d, 2d and 3d systems - Band structures - Density of states - Include magnetism, spin-orbit coupling and superconductivity - Selfconsistent mean field calculations - Topological characterization of electronic structures - Green's function formalism for semi-infinite systems - Spectral functions - Kernel polynomial techniques - Quantum Transport # EXAMPLES # In the examples folder there are several examples of usage of the library. You will find among others: - Quantum anomalous Hall and topological insulators - Topological superconductors and Shiba lattices - Magnetism in graphene materials - Twisted bilayer graphene - Nodal line semimetals ## Band structure of graphene ```python from pygra import geometry g = geometry.honeycomb_lattice() # get the geometry object h = g.get_hamiltonian() # get the Hamiltonian object h.get_bands() # compute the band structure ``` ## Mean field Hubbard model of a zigzag graphene ribbon ```python from pygra import geometry from pygra import scftypes g = geometry.honeycomb_zigzag_ribbon(10) # create geometry of a zigzag ribbon h = g.get_hamiltonian() # create hamiltonian of the system mf = scftypes.guess(h,"ferro",fun=lambda r: [0.,0.,1.]) scf = scftypes.hubbardscf(h,nkp=30,filling=0.5,mf=mf) h = scf.hamiltonian # get the Hamiltonian h.get_bands(operator="sz") # calculate band structure ``` ## Band structure of twisted bilayer graphene ```python from pygra import specialgeometry from pygra.specialhopping import twisted_matrix g = specialgeometry.twisted_bilayer(3) h = g.get_hamiltonian(mgenerator=twisted_matrix(ti=0.12)) h.get_bands(nk=100) ``` ## Chern number of a quantum anomalous Hall insulator ```python from pygra import geometry from pygra import topology g = geometry.honeycomb_lattice() h = g.get_hamiltonian() h.add_rashba(0.3) # Rashba spin-orbit coupling h.add_zeeman([0.,0.,0.3]) # Zeeman field c = topology.chern(h) # compute Chern number print("Chern number is ",c) ``` ## Band structure of a nodal line semimetal ```python from pygra import geometry from pygra import films g = geometry.diamond_lattice_minimal() g = films.geometry_film(g,nz=20) h = g.get_hamiltonian() h.get_bands() ``` ## Surface spectral function of the Haldane model ```python from pygra import geometry from pygra import kdos g = geometry.honeycomb_lattice() h = g.get_hamiltonian() h.add_haldane(0.05) kdos.surface(h) ``` ## Antiferromagnet-superconductor interface ```python from pygra import geometry g = geometry.honeycomb_zigzag_ribbon(10) # create geometry of a zigzag ribbon h = g.get_hamiltonian(has_spin=True) # create hamiltonian of the system h.add_antiferromagnetism(lambda r: (r[1]>0)*0.5) # add antiferromagnetism h.add_swave(lambda r: (r[1]<0)*0.3) # add superconductivity h.get_bands() # calculate band structure ``` ## Fermi surface of a Kagome lattice ```python from pygra import geometry from pygra import spectrum import numpy as np g = geometry.kagome_lattice() h = g.get_hamiltonian() spectrum.multi_fermi_surface(h,nk=60,energies=np.linspace(-4,4,100), delta=0.1,nsuper=1) ``` # INSTALLATION # Parts of the code are written in Fortran for a matter of performance. To compile those functions you need to execute "install.sh" In case they are not compiled, the library will still work but certain parts will be substantially slower. Parts of the code rely on Python libraries - numpy - scipy - multiprocess

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