Guides

In-depth, task-oriented guides for using gauNEGF in different scenarios. These guides assume familiarity with NEGF theory and focus on how to use the gauNEGF API, workflow, and configuration.

• Choosing a Contact Type
  • Overview
  • Choosing Your Contact Type
  • Fermi Energy and 1D Auto-Extract Contacts
  • Where to Go Next
• 1D Chain Contacts in gauNEGF
  • Overview
  • Prepare Gaussian Input Files
  • Understand the Unit Cell Structure
  • Extract Matrices from the Large Cluster
  • Set Up NEGFE
  • Three Usage Patterns for setContact1D
  • Run the SCF
  • Post-SCF: Transmission and Current
  • Common Pitfalls
• Bethe Lattice Contacts
  • Overview: What is a Bethe Lattice Contact?
  • The setContactBethe Call
  • Basic Bethe Contact Workflow (spin=’g’, no SOC)
  • SOC Workflow (spin=’g’, latFile=’AuSOC’)
  • Warm-Start from Prior Run
• Configuration and Tuning
  • Overview
  • Default Configuration
  • Lower Integration Bound (USE_INERTIA_EMIN)
  • Host BLAS Threads (HOST_BLAS_THREADS)
  • Kernel Cache (CLEAR_JAX_CACHES_PER_CYCLE)
  • Fermi Search Method (fermiMethod)
  • SCF_DAMPING
  • ETA (Broadening Parameter)
  • TEMPERATURE
  • Fermi Energy Search Tolerances
  • Surface Green’s Function Convergence
  • Integration Tolerances
  • Integration Methods: Complex Contour vs Real-Axis
  • Workflow: Tuning Convergence
  • See Also
• Guide 5: Workflow Recipes
  • Overview
  • Summary