PyQED

Getting started

  • Installation
  • Five-minute quickstart
  • Tutorials and learning paths
  • Examples Gallery

Concepts and user guides

  • Theory Overview
  • User guides
    • Nonlinear molecular spectroscopy
    • Open quantum dynamics
    • CASCI and CASSCF
    • OM2/MRCI
  • Backends and Integral Representations
  • Quantum Chemistry
  • Hartree-Fock Analysis
  • MP2 and COMP2
  • GW and BSE
  • TDDFT and Ehrenfest Dynamics
  • Matrix Product States
  • Discrete Variable Representation
  • Geometric Quantum Dynamics
  • Floquet
  • Models
  • Nonadiabatic Molecular Dynamics
  • Polariton
  • HEOM and structured baths

API and implementation

  • API entry points
  • Quantum Chemistry Architecture
  • Non-Abelian DMRG Design Notes

Evidence and citation

  • Capability maturity
  • Benchmarks and validation
  • Citing PyQED

Develop and get help

  • Development and contribution
  • Support and problem reports
  • People and project organization
PyQED
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User guides

  • 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
  • CASCI and CASSCF
    • Basic CASSCF
    • Active Space Selection
    • First-Order CASSCF
    • Second-Order CASSCF
    • State Averaging
    • Factorized Integrals
    • Convergence Controls
    • QN vs Simultaneous Microiterations
    • Examples
    • Related Pages
  • OM2/MRCI
    • Current Status
    • API Sketch
    • Published Benchmarks
    • Implementation Roadmap
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