Welcome to PyQED’s documentation!

The goal is to provide a simple-to-use package to study how light interacts with matter.

Check docs/manual.pdf for theoretical details.

Main modules

• Nonlinear molecular spectroscopy

• Molecular quantum dynamics

---

• Adiabatic wavepacket dynamics

  • Split-operator method

  • Discrete variable representation

• Nonadiabatic wavepacket dynamics

  • Split-operator method - For the exact nonadiabatic dynamics of vibronic models in the diabatic representation.

  • RK4 - For the exact nonadiabatic wavepacket dynamics in the adiabatic representation.

# Semiclassical quantum trajectory method

Quantum chemistry

• TDDFT core-level excitation

** reduced excitation space ** restricted energy window with full/reduced excitation space

Open quantum systems

• Lindblad quantum master equation

• Redfield theory

• second-order time-convolutionless master equation

• hierarchical equation of motion

# Quantum transport - Landauer transport

Soid state materials

• Band structure from tight-binding Hamiltonians

Periodically driven matter

• Floquet spectrum

Contents:

• Installation
  • Using pip
• Users Guide
  • Nonlinear molecular spectroscopy
    • Sum-of-states (SOS) for multilevel system
    • Correlation function approach
    • Non-perturbative approah
  • Open quantum dynamics
    • Lindblad quantum master equaiton
    • Redfield equaiton
    • Time-convolutionless master equation
    • HEOM
    • Models
• Developers
• heom module
• Floquet package
  • Submodules
  • Floquet.Floquet module
  • Module contents
• pyqed.pyqed.signal package
  • Submodules
  • pyqed.pyqed.signal.2DES module
  • pyqed.pyqed.signal.ETPA module
  • pyqed.pyqed.signal.liouville module
  • pyqed.pyqed.signal.nonhermitian module
  • pyqed.pyqed.signal.sos module
  • Module contents
• pyqed
  • pyqed package
    • Subpackages
      • pyqed.models package
      • pyqed.polariton package
    • Submodules
    • pyqed.Floquet module
    • pyqed.FranckCondon module
    • pyqed.backup module
    • pyqed.beam module
    • pyqed.cavity module
    • pyqed.common module
    • pyqed.coordinates module
    • pyqed.correlation module
    • pyqed.fft module
      • dft()
      • dft2()
      • fft()
      • fft2()
      • ifft()
    • pyqed.group module
    • pyqed.gwp module
    • pyqed.liouville module
    • pyqed.mol module
      • LVC
      • Mode
      • Mol
      • Result
      • SESolver
      • direct_product()
      • driven_dynamics()
      • high_frequency_drive()
      • load_result()
      • mls()
      • polar()
      • read_input()
      • test_sesolver()
    • pyqed.noise module
    • pyqed.optics module
      • Analyser
      • Biphoton
      • ChirpedPulse
      • GaussianPulse
      • Mode
      • Pulse
      • field_to_intensity()
      • fwhm_to_std()
      • hom()
      • hom_schmidt()
      • intensity_to_field()
      • jta()
      • rdm()
      • schmidt_decompose()
      • std_to_fwhm()
    • pyqed.oqs module
    • pyqed.phys module
      • HarmonicOscillator
      • HeisenbergModel
      • Morse
      • TFIM
      • anticomm()
      • anticommutator()
      • basis()
      • basis_transform()
      • boson()
      • cartesian()
      • cartesian2polar()
      • cartesian_product()
      • coh_op()
      • comm()
      • commutator()
      • coth()
      • dag()
      • dagger()
      • destroy()
      • discretize()
      • driven_dissipative_dynamics()
      • driven_dynamics()
      • eig_asymm()
      • eigh()
      • expect()
      • expm()
      • fermi()
      • fftfreq()
      • gaussian()
      • get_index()
      • gwp()
      • gwp2()
      • gwp_k()
      • ham_ho()
      • heaviside()
      • hilbert_dist()
      • integrate()
      • interval()
      • is_positive_def()
      • isdiag()
      • isherm()
      • isunitary()
      • jacobi_anger()
      • jump()
      • ket2dm()
      • ldo()
      • lindbladian()
      • liouvillian()
      • logarithmic_discretize()
      • lorentzian()
      • lowering()
      • meshgrid()
      • morse()
      • multi_spin()
      • multiboson()
      • multimode()
      • multispin()
      • nlargest()
      • norm()
      • norm2()
      • obs()
      • obs_dm()
      • overlap()
      • pauli()
      • pdf_normal()
      • polar2cartesian()
      • polarization_vector()
      • project()
      • propagator()
      • propagator_H_const()
      • ptrace()
      • quadrature()
      • quantum_dynamics()
      • raising()
      • rect()
      • resolvent()
      • rgwp()
      • rk4()
      • rotate()
      • sigmax()
      • sigmay()
      • sigmaz()
      • sinc()
      • sort()
      • spin_ops()
      • stepsize()
      • tdse()
      • tensor()
      • tensor_power()
      • thermal_dm()
      • tracedist()
      • transform()
    • pyqed.qnm module
    • pyqed.quadrature module
    • pyqed.spin_boson module
    • pyqed.style module
      • color_code()
      • curve()
      • export()
      • imshow()
      • level_scheme()
      • matplot()
      • plot_surface()
      • plot_surfaces()
      • read_result()
      • scatter()
      • set_style()
      • subplots()
      • surf()
      • test_level_scheme()
      • tocolor()
      • two_scales()
      • vector_field()
    • pyqed.superoperator module
    • pyqed.susceptibility module
    • pyqed.units module
      • AtomicUnits
    • pyqed.wigner module
      • nextpow2()
      • spectrogram()
      • wigner()
      • wvd()
    • pyqed.wpd module
      • KEO()
      • PEO()
      • ResultSPO2
      • S0()
      • S1()
      • SPO
      • SPO2
      • SPO2NH
      • SPO3
      • Solver
      • adiabatic_2d()
      • diabatic()
      • diabatic_coupling()
      • divergence()
      • dpsi()
      • dxpsi()
      • dypsi()
      • gauss_k()
      • gauss_x_2d()
      • hpsi()
      • k_evolve_2d()
      • plot_wavepacket()
      • potential_2d()
      • square_barrier()
      • theta()
      • x_evolve_2d()
    • Module contents

Indices and tables

• Index

• Module Index

• Search Page