The Nexus User Guide
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
- 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?
- Modifying Existing QMCPACK Input Files with Nexus Tools
- Code Style for Developers