triqs_modest

ModEST: Modular Electronic Structure Toolkit.

The Modular Electronic Structure Toolkit (ModEST) provides the necessary tooling to perform DMFT-type calculations in the context of electronic structure including density-functional theory (DFT) and many-body perturbation theory (MBPT).

Modularity is achieved through four key abstractions

  • one-body elements,

  • embedding,

  • k-summation

These abstractions let you describe complex DMFT problems – from simple single-site DMFT to multi-impurity, spin-orbit, or cluster DMFT –in a clean and modular way.

Modules

atomic_levels_and_delta

Impurity levels and hybridization function.

dft_driver

embedding

The embedding abstraction in ModEST.

hamiltonians

Functions and utilities to construct interaction Hamiltonians using TRIQS many-body operators.

local_gf

Local Green's functions.

obe

The one-body elements abstraction in ModEST.

obe_tb

The one-body elements abstraction in ModEST, to be used with tight binding Hamiltonians.

post_processing

Methods to compute spectral functions.

rho_and_mu

Functions to calculate the total electron density of lattice Green's functions using different methods and methods for chemical potenital searching given a target density.

utils

Extra tools that make life easier.

version