QMCPACK Manual
v3.11.0

Contents:

  • Introduction
  • Features of QMCPACK
  • Obtaining, installing, and validating QMCPACK
  • Running QMCPACK
  • Units used in QMCPACK
  • Input file overview
  • Specifying the system to be simulated
  • Trial wavefunction specification
  • Hamiltonian and Observables
  • Quantum Monte Carlo Methods
  • Output Overview
  • Analyzing QMCPACK data
  • Periodic LCAO for Solids
  • Selected Configuration Interaction
  • Spin-Orbit Calculations in QMC
  • Auxiliary-Field Quantum Monte Carlo
  • Examples
  • Lab 1: MC Statistical Analysis
  • Lab 2: QMC Basics
  • Lab 3: Advanced molecular calculations
  • Lab 4: Condensed Matter Calculations
  • Lab 5: Excited state calculations
  • AFQMC Tutorials
  • Additional Tools
  • External Tools
  • Contributing to the Manual
  • Unit Testing
  • Integration Tests
  • QMCPACK Design and Feature Documentation
  • Development Guide
  • Appendices
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