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  • About
    • Theory
    • Team
  • Quickstart
  • Applications
    • Selected Highlights
    • Other Work
  • Installation
  • Tutorials
    • Tutorial 01: Electronic Structure
    • Tutorial 02: Boltzmann Transport
  • Internals
    • Project Overview
    • Development Environment
    • Contribution Guidelines
    • Docstrings
    • Testing
    • Release and Maintenance
    • Internal Basis Workflow
    • ACBN0 Module
    • Non-local Velocity Correction
    • Slater-Koster and EDTB Module
    • CLI Input and Script Generators
    • API Reference
      • PAOFLOW.ACBN0
      • PAOFLOW.DataController
      • PAOFLOW.ErrorHandler
      • PAOFLOW.GPAO
      • PAOFLOW.PAOFLOW
      • PAOFLOW.Transport
      • PAOFLOW.acbn0_native
      • PAOFLOW.basis_gen
        • PAOFLOW.basis_gen.atomic_potential
        • PAOFLOW.basis_gen.cli
        • PAOFLOW.basis_gen.driver
        • PAOFLOW.basis_gen.radial
        • PAOFLOW.basis_gen.xc
      • PAOFLOW.boltzmann
        • PAOFLOW.boltzmann.TauModel
        • PAOFLOW.boltzmann.do_Boltz_tensors
        • PAOFLOW.boltzmann.do_doping
        • PAOFLOW.boltzmann.do_tau_models
        • PAOFLOW.boltzmann.do_transport
      • PAOFLOW.elphon
        • PAOFLOW.elphon.basis
        • PAOFLOW.elphon.displacements
        • PAOFLOW.elphon.do_elphon
        • PAOFLOW.elphon.do_gkq
        • PAOFLOW.elphon.do_pao_eph
        • PAOFLOW.elphon.dvscf_fd
        • PAOFLOW.elphon.elph_bloch
        • PAOFLOW.elphon.eph_kq
        • PAOFLOW.elphon.fold
        • PAOFLOW.elphon.gkq
        • PAOFLOW.elphon.io
        • PAOFLOW.elphon.qe_elph_io
        • PAOFLOW.elphon.qe_matdyn
        • PAOFLOW.elphon.symmetry
      • PAOFLOW.epsilon_native
      • PAOFLOW.gen
        • PAOFLOW.gen.aflow_qe
        • PAOFLOW.gen.fermi_plotter
        • PAOFLOW.gen.paoflow_driver
        • PAOFLOW.gen.qe_input
      • PAOFLOW.graphics
        • PAOFLOW.graphics.color
        • PAOFLOW.graphics.plot_functions
      • PAOFLOW.hamiltonian
        • PAOFLOW.hamiltonian.add_ext_field
        • PAOFLOW.hamiltonian.do_build_pao_hamiltonian
        • PAOFLOW.hamiltonian.do_d2Hd2k
        • PAOFLOW.hamiltonian.do_double_grid
        • PAOFLOW.hamiltonian.do_doubling
        • PAOFLOW.hamiltonian.do_gradient
        • PAOFLOW.hamiltonian.do_momentum
        • PAOFLOW.hamiltonian.do_real_space
        • PAOFLOW.hamiltonian.do_spin_orbit
        • PAOFLOW.hamiltonian.nonlocal_velocity
        • PAOFLOW.hamiltonian.pao_sym
      • PAOFLOW.inputs
        • PAOFLOW.inputs.basis_presets
        • PAOFLOW.inputs.file_io
        • PAOFLOW.inputs.lattice_format
        • PAOFLOW.inputs.read_QE_xml
        • PAOFLOW.inputs.read_VASP
        • PAOFLOW.inputs.read_inputfile_xml_parse
        • PAOFLOW.inputs.read_pao_output
        • PAOFLOW.inputs.read_sh_nl
        • PAOFLOW.inputs.read_upf
      • PAOFLOW.models
        • PAOFLOW.models.band_unfold
        • PAOFLOW.models.dual_params
        • PAOFLOW.models.edtb_params
        • PAOFLOW.models.models
        • PAOFLOW.models.sk_fitting
        • PAOFLOW.models.surface_project
      • PAOFLOW.phonon
        • PAOFLOW.phonon.do_born_charges
        • PAOFLOW.phonon.do_ir_raman
        • PAOFLOW.phonon.do_phonopy
        • PAOFLOW.phonon.do_qha
        • PAOFLOW.phonon.do_vibrational_dielectric
        • PAOFLOW.phonon.io
        • PAOFLOW.phonon.structure
      • PAOFLOW.projection
        • PAOFLOW.projection.do_atwfc_proj
        • PAOFLOW.projection.do_minimal
        • PAOFLOW.projection.do_non_ortho
        • PAOFLOW.projection.do_ortho
        • PAOFLOW.projection.do_projectability
        • PAOFLOW.projection.projection_operator
        • PAOFLOW.projection.upf_gaussfit
      • PAOFLOW.pyskeaf
        • PAOFLOW.pyskeaf.cli
        • PAOFLOW.pyskeaf.config
        • PAOFLOW.pyskeaf.constants
        • PAOFLOW.pyskeaf.dos
        • PAOFLOW.pyskeaf.geometry
        • PAOFLOW.pyskeaf.interp
        • PAOFLOW.pyskeaf.io_bxsf
        • PAOFLOW.pyskeaf.orbits
        • PAOFLOW.pyskeaf.paoflow_adapter
        • PAOFLOW.pyskeaf.results
        • PAOFLOW.pyskeaf.runner
        • PAOFLOW.pyskeaf.slice_ops
      • PAOFLOW.response
        • PAOFLOW.response.do_Hall
        • PAOFLOW.response.do_epsilon
        • PAOFLOW.response.do_ipr
        • PAOFLOW.response.do_rashba_edelstein
      • PAOFLOW.spectrum
        • PAOFLOW.spectrum.do_Efermi
        • PAOFLOW.spectrum.do_adaptive_smearing
        • PAOFLOW.spectrum.do_band_curvature
        • PAOFLOW.spectrum.do_bands
        • PAOFLOW.spectrum.do_dos
        • PAOFLOW.spectrum.do_effective_mass
        • PAOFLOW.spectrum.do_eigh
        • PAOFLOW.spectrum.do_pdos
        • PAOFLOW.spectrum.do_site_projected_bands
        • PAOFLOW.spectrum.kpnts_interpolation_mesh
        • PAOFLOW.spectrum.sparse_bands
      • PAOFLOW.topology
        • PAOFLOW.topology.clebsch_gordan
        • PAOFLOW.topology.do_berry_phase
        • PAOFLOW.topology.do_fermisurf
        • PAOFLOW.topology.do_find_Weyl
        • PAOFLOW.topology.do_spin_texture
        • PAOFLOW.topology.do_topology
        • PAOFLOW.topology.do_wave_function_site_projection
        • PAOFLOW.topology.pfaffian
      • PAOFLOW.transport
        • PAOFLOW.transport.calculators
        • PAOFLOW.transport.conductor_energy_loop
        • PAOFLOW.transport.conductor_kpoint
        • PAOFLOW.transport.conductor_orchestration
        • PAOFLOW.transport.conductor_pipeline
        • PAOFLOW.transport.conductor_steps
        • PAOFLOW.transport.conductor_writers
        • PAOFLOW.transport.data
        • PAOFLOW.transport.grid
        • PAOFLOW.transport.hamiltonian
        • PAOFLOW.transport.io
        • PAOFLOW.transport.parsers
        • PAOFLOW.transport.partition
        • PAOFLOW.transport.results
        • PAOFLOW.transport.smearing
        • PAOFLOW.transport.utils
        • PAOFLOW.transport.validation
        • PAOFLOW.transport.workspace
      • PAOFLOW.utils
        • PAOFLOW.utils.communication
        • PAOFLOW.utils.constants
        • PAOFLOW.utils.get_K_grid_fft
        • PAOFLOW.utils.get_R_grid_fft
        • PAOFLOW.utils.header
        • PAOFLOW.utils.module_prerequisites
        • PAOFLOW.utils.perturb_split
        • PAOFLOW.utils.pyints
        • PAOFLOW.utils.report_exception
        • PAOFLOW.utils.smearing
        • PAOFLOW.utils.zero_pad
      • PAOFLOW.writers
        • PAOFLOW.writers.write2bxsf
        • PAOFLOW.writers.write2bxsf4skeaf
        • PAOFLOW.writers.write2xsf
        • PAOFLOW.writers.write4bt2
  • Contact
  • About
  • Team

Team#

Meet the people behind PAOFLOW — researchers, developers, and contributors who build and maintain the project.

Marco Buongiorno Nardelli Marco Buongiorno Nardelli
  • Director
  • Developer
Anooja Jayaraj Anooja Jayaraj
  • Technical Lead
  • Developer
Marcio Costa Marcio Costa
  • Scientific Advisor
  • Developer
Jagoda Slawinska Jagoda Slawinska
  • Scientific Advisor
  • Developer
Davide Ceresoli Davide Ceresoli
  • Scientific Advisor
  • Developer
Sergio Alvarruiz Sergio Alvarruiz
  • Developer
Zhiren He Zhiren He
  • Developer
Chen Chao Chen Chao
  • Developer
Mia Falatko Mia Falatko
  • Developer

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