Nexus Guide
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Table of Contents

  • Using this Guide
  • Overview of Nexus
  • Nexus Installation
  • Nexus User Scripts
  • Complete Examples
  • Recommended Reading
  • Basic Python Constructs
  • QMC Practice in a Nutshell
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The Nexus User GuideΒΆ

Table of Contents

  • Using this Guide
  • Overview of Nexus
    • What Nexus is
    • What Nexus can do
    • How Nexus is used
  • Nexus Installation
    • Setting environment variables
    • Installing Python dependencies
    • Testing your Nexus installation
  • Nexus User Scripts
    • Nexus imports
    • Nexus settings: global state and user-specific information
    • Physical system specification
    • Workflow specification
    • Workflow execution
    • Data analysis
  • Complete Examples
    • Example 1: Bulk Diamond VMC
    • Example 2: Graphene Sheet DMC
    • Example 3: C 20 Molecule DMC
    • Example 4 Automated oxygen dimer binding curve
    • Example 5: Bulk Diamond Excited States VMC
  • Recommended Reading
    • Helpful Links for Installing Python Modules
    • Brushing up on Python
    • Quantum Monte Carlo: Theory and Practice
  • Basic Python Constructs
    • Intrinsic types: int, float, str
    • Container types: tuple, list, array, dict, obj
    • Conditional Statements: if/elif/else
    • Iteration: for
    • Functions: def, argument syntax
  • QMC Practice in a Nutshell
    • VMC and DMC in the abstract
    • From expectation values to random walks
    • Quality orbitals: planewaves, cutoffs, splines, and meshes
    • Quality Jastrows: less variance = more efficient
    • Finite size effects: k-points, supercells, and corrections
    • Imaginary time discretization: the DMC timestep
    • Population control bias: safety in numbers
    • The fixed node/phase approximation: varying the nodes/phase
    • Pseudopotentials: theoretical dissonance, the locality approximation, and T-moves
    • Other approximations: what else is missing?
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© Copyright 2020, Jaron T. Krogel Revision 849cc0cd.

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