Changelog

All notable changes to QuasiX are documented in this file.

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

[0.6.0] - 2025-12 (M1 Milestone)

This is the first public release, marking the M1 milestone.

Added

GW Implementation

  • G0W0 with contour deformation method

  • evGW (eigenvalue self-consistent GW)

  • Linearized and Newton QP solvers

  • Minimax and Gauss-Legendre frequency grids

  • Full GW100 benchmark validation

BSE Implementation

  • BSE-TDA for optical excitations

  • Singlet and triplet spin channels

  • Oscillator strength calculation

  • Absorption spectrum generation

  • Exciton binding energy analysis

Performance

  • Rust core with BLAS-3 optimization

  • AVX-512 SIMD support

  • Parallel frequency integration via Rayon

  • W matrix caching for evGW

Python Interface

  • G0W0Driver class

  • evGWDriver class

  • BSEDriver class

  • Seamless PySCF integration

Documentation

  • ReadTheDocs integration

  • API documentation

  • Theory overview

  • Benchmark reports

Validation

  • GW100 benchmark: MAD = 1.55 meV vs PySCF

  • evGW@PBE0: MAD = 0.29 eV vs experiment

  • Performance: 8-40x speedup over PySCF

[0.5.0] - 2025-11

Added

  • evGW implementation with P0 update scheme

  • Newton QP solver for difficult cases

  • Convergence monitoring and damping

  • Starting point dependence analysis

Changed

  • Improved self-energy interpolation

  • Enhanced frequency grid optimization

[0.4.0] - 2025-11

Added

  • BSE-TDA implementation

  • Davidson iterative eigensolver

  • Oscillator strength calculation

  • Transition dipole moments

Fixed

  • Memory handling for large BSE matrices

  • Numerical stability in Davidson solver

[0.3.0] - 2025-10

Added

  • G0W0 contour deformation method

  • Analytic continuation with Pade approximants

  • Screened interaction W calculation

  • Dielectric function from RPA

Changed

  • Optimized polarizability calculation

  • Improved memory layout for tensors

[0.2.0] - 2025-10

Added

  • Density fitting (RI) infrastructure

  • Three-center integral evaluation

  • Self-energy evaluation framework

  • Exchange self-energy calculation

Performance

  • SIMD-optimized tensor contractions

  • Parallel integral evaluation

[0.1.0] - 2025-09

Added

  • Initial project structure

  • Rust core library (quasix_core)

  • Python bindings via PyO3

  • PySCF adapter for molecular data

  • Basic linear algebra utilities

Infrastructure

  • Maturin build system

  • pytest test framework

  • CI/CD pipeline setup

Version History Summary

Version

Date

Highlights

0.6.0

2025-12

M1 Release: Full GW+BSE, GW100 validated, ReadTheDocs

0.5.0

2025-11

evGW implementation, Newton solver

0.4.0

2025-11

BSE-TDA, optical spectra

0.3.0

2025-10

G0W0 contour deformation

0.2.0

2025-10

Density fitting, self-energy

0.1.0

2025-09

Initial release

Roadmap

Planned features for future releases:

v0.7.0 (M2)

  • Periodic boundary conditions (k-points)

  • scGW (fully self-consistent GW)

  • Full BSE (beyond TDA)

v0.8.0 (M3)

  • GPU acceleration (CUDA/ROCm)

  • Out-of-core calculations for large systems

  • Spin-orbit coupling

v1.0.0

  • Stable API

  • Comprehensive documentation

  • Publication in JCTC

See Also