Getting Started with SAFIRE#

Stochastic Auxiliary-Fields for InteRacting Electrons (SAFIRE) is a flexible, high-performance implementation of the Auxiliary Field Quantum Monte Carlo (AFQMC) method. SAFIRE is organized into two basic components. The first is the SAFIRE executable which is a high-performance code implemented in terms of generic classes of interacting many-electron Hamiltonians and wavefunctions. It is designed as generically as possible to take full advantage of AFQMC’s flexibility in treating general interacting electron systems. The second component is the afqmctools Python package which allows users to both generate the inputs used by SAFIRE and analyze the outputs. A formal overview of AFQMC is provided in Auxiliary-Field Quantum Monte Carlo.

How to run an AFQMC calculation#

After installing SAFIRE (see Installation), a basic AFQMC calculation can be performed by following the steps below. A set of examples is provided for each step in the Examples.

  1. Set up the AFQMC calculation by specifying a Hamiltonian and a trial wavefunction using afqmctools. See Setting Up AFQMC

  2. Run the SAFIRE executable. See Running SAFIRE

  3. Analyze the stochastic data. See Analyzing AFQMC Results

Tutorials#

One of AFQMC’s greatest strengths is its flexibility in treating a very wide range of interacting electron problems. There are, of course, some domain specific considerations in performing AFQMC calculations. We have provided a series of tutorials spanning applications of AFQMC to lattice models, solids, and molecules in order to illustrate the practical knowledge necessary to perform high-quality AFQMC calculations in each respective application domain.

You can find the tutorials here: Tutorials.

Examples#

The SAFIRE manual provides two different types of examples:

  1. Walkthroughs which illustrate complete workflows in various application domains.

  2. Snippets which focus on specific actions or settings.

Exploring the examples is a great way to familiarize yourself with the capabilities of SAFIRE and see how to apply them to your own problems.

See also