QuasiX

Getting Started

  • Installation
    • System Requirements
      • Operating Systems
      • Hardware Requirements
      • Software Requirements
    • Installation Methods
      • Method 1: pip install (Recommended)
      • Method 2: Development Installation
      • Method 3: Conda Environment
    • Verifying Installation
    • Optional Dependencies
      • Intel MKL
      • OpenMP Threading
      • HDF5 Support
    • Troubleshooting
      • Rust Compilation Errors
      • libcint Not Found
      • Memory Errors
      • BLAS Threading Conflicts
    • Platform-Specific Notes
      • Ubuntu/Debian
      • macOS
      • HPC Clusters
    • Building Documentation
    • Next Steps
  • Quick Start Guide
    • Prerequisites
    • Example 1: G0W0 Calculation for Water
    • Example 2: evGW for Better Accuracy
    • Example 3: BSE Optical Spectrum
    • Example 4: Custom Calculation Parameters
      • G0W0 with Custom Frequency Grid
      • Choosing the QP Solver
    • Example 5: Parallel Execution
    • Output Analysis
      • Accessing Quasiparticle Energies
      • Self-Energy Analysis
    • Comparing Starting Points
    • Common Workflow: GW + BSE
    • Next Steps

User Guide

  • Tutorials
    • Getting Started
    • Available Tutorials
      • Basic Tutorials
        • Basic G0W0 Calculation
        • Comparing Starting Points
        • evGW Basics
      • Advanced Topics
        • BSE Optical Spectra
        • Basis Set Convergence
        • Performance Tuning
      • Benchmark Reproduction
        • GW100 Benchmark Guide
    • Planned Tutorials
    • Example Gallery
      • G0W0 Ionization Potential
      • Optical Gap from BSE
      • Exciton Binding Energy
    • See Also
  • Benchmarks
    • G₀W₀ Validation: QuasiX vs PySCF
    • evGW Validation: QuasiX vs Experiment
    • evGW: QuasiX Newton vs TURBOMOLE Graphical
    • Performance Benchmarks
    • evGW Convergence
    • Data Sources
    • References

Theory Background

  • GW Theory
    • Introduction
    • Many-Body Perturbation Theory
      • Starting Point: Green’s Function
      • The GW Approximation
    • Quasiparticle Equation
      • Self-Energy Components
    • G0W0: One-Shot GW
      • Workflow
      • Linearized QP Equation
      • Newton Solver
    • evGW: Eigenvalue Self-Consistent GW
      • Algorithm
      • Starting Point Dependence
    • Density Fitting (RI Approximation)
    • Frequency Integration
      • Imaginary Frequency Formulation
      • Analytic Continuation
      • Frequency Grids
    • Implementation Details
    • References
  • BSE Theory
    • Introduction
    • Theoretical Framework
      • Two-Particle Green’s Function
      • BSE Hamiltonian
      • Matrix Elements
    • Spin Channels
      • Singlet Excitations
      • Triplet Excitations
    • Tamm-Dancoff Approximation (TDA)
    • Optical Properties
      • Transition Dipole Moments
      • Oscillator Strengths
      • Absorption Spectrum
    • Exciton Analysis
      • Exciton Binding Energy
      • Exciton Wavefunction
      • Natural Transition Orbitals
    • Implementation Details
      • QuasiX Implementation
      • Computational Workflow
    • References

API Reference

  • API Reference
    • Overview
      • Core Drivers
      • Result Objects
      • Utility Functions
    • Module Documentation
      • GW API
        • G0W0Driver
        • evGWDriver
        • G0W0Result
        • evGWResult
        • Accessing Detailed Results
        • See Also
      • BSE API
        • BSEDriver
        • BSEResult
        • Generating Absorption Spectra
        • Singlet vs Triplet Excitations
        • Active Space Truncation
        • Exciton Analysis
        • See Also
      • Driver Modules
        • Overview
        • Driver Hierarchy
        • Typical Workflow
        • Common Options
        • Best Practices
        • Error Handling
        • Parallelization
        • Performance Tips
        • Detailed API
    • Quick Reference
      • G0W0Driver
      • evGWDriver
      • BSEDriver
    • Result Attributes
      • G0W0Result / evGWResult
      • BSEResult
    • Error Handling
    • See Also

Development

  • Contributing
    • Ways to Contribute
    • Development Setup
      • Prerequisites
      • Clone and Setup
      • Build Rust Extension
    • Code Style
      • Rust
      • Python
    • Testing
      • Run Tests
      • Add Tests
    • Pull Request Process
      • Commit Message Format
    • Code Review
    • Reporting Issues
      • Bug Reports
      • Feature Requests
    • Development Guidelines
      • Evidence-Based Development
      • Validation Requirements
    • Questions?
    • License
  • Changelog
    • [0.6.0] - 2025-12 (M1 Milestone)
      • Added
      • Validation
    • [0.5.0] - 2025-11
      • Added
      • Changed
    • [0.4.0] - 2025-11
      • Added
      • Fixed
    • [0.3.0] - 2025-10
      • Added
      • Changed
    • [0.2.0] - 2025-10
      • Added
      • Performance
    • [0.1.0] - 2025-09
      • Added
      • Infrastructure
    • Version History Summary
    • Roadmap
    • See Also
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