Comsuite

A computational materials physics code for simulating correlated quantum materials using Dynamic Mean Field Theory (DMFT) and its extension. It can calculate the electronic structure within three different methods:

• Charge self-consistent LDA+Gutzwiller
• Charge self-consistent LDA+DMFT
• Ab initio LQSGW+DMFT

For the copyright and license information, please see copyright.txt and license.txt.

The Comsuite User Guide contains a description of the different code modules. We also provide a set of tutorials to get started with Comsuite.

New version release announcements

2021. 2. 26

• Updated interface to Flapwmbpt. Now Comsuite requires single input file for FlapwMBPT, Comsuite, and its postprocess.
• Now Comsuite provides an option to calculate quasiparticle bandstructures within LDA+DMFT as well as LQSGW+DMFT.
• Now Comsuite provides options to choose "s"- or "p"-type corrlated orbitals.

2020. 1. 6

Now Comsuite can calculate antiferromagnetically ordered phase. Please go to tutorial directories (install_directory/tutorials/lda_dmft/NiO_afm and install_directory/tutorials/lqsgw_dmft/NiO_afm). Read pdf files to learn how to calculate the electronic structures of antiferromagnetically ordered NiO. You have two choices of charge self-consistent LDA+DMFT and LQSGW+DMFT.

2019. 1. 4

Please go to tutorial directory (install_directory/tutorials) to learn how to calculate the electronic structures of NiO, MnO, and FeSe. You have three choices of charge self-consistent LDA+Gutzwiller, charge self-consistent LDA+DMFT, and LQSGW+DMFT.

Overview

Comsuite offers the following selection of many-body techniques:

• It includes a robust ab initio electronic structure platform (entitled FlapwMBPT) in an LAPW basis set that can carry out both LDA, linearized quasi-particle self-consistent GW (LQSGW), and fully self-consistent GW (scGW).
• For strongly correlated materials, where itinerant as well as correlated states play important roles, it allows combining ab initio computations with many-body techniques such as DMFT (based on a Quantum Monte Carlo impurity solver, ComCTQMC) and G-RISB (Gutzwiller rotationally invariant slave-boson method).
• In the next release it will contain post-processing theoretical spectroscopy tools able to compute physical observables such as optical properties or ARPES spectra.

On an interface level the user is able to fully specify and control the quantum material simulation:

• A crystallographic information (CIF) file, that contains the crystal structure, serves as input.
• Different simulation methods can be chosen and combined.
• The simulation output, such as spectroscopic or transport properties, can be defined in advance. Plotting routines contained in the software suite enable the visualization of physical observables. These can then be directly compared to experimental measurements.

The great variety of many-body methods provided in Comsuite allow for a highly flexible, targeted, and problem-oriented use of the code package, allowing one to understand physical properties from different angles and with different purposes in mind:

• Various tradeoffs of speed and accuracy enable both a rapid characterization of the material as well as a more careful, intensive analysis. For instance, the user can first employ the LDA+G-RISB approach for exploratory purposes, and then continue with the more sophisticated and expensive approaches like GW+DMFT.
• The software offers differing levels of approximations. Correlations can be either captured statically, but non-locally (Hartree-Fock or LQSGW) or locally, but dynamically (DMFT).
• Furthermore, the code offers different capabilities for describing specific material properties.

The modules that are currently integrated in Comsuite are based on a number of high quality standalone software packages (for example, FlapwMBPT and CyGutz) and individual research codes (for example, ComWann and ComCTQMC) that have been developed separately by scientists at different institutions, namely Brookhaven National Laboratory, Rutgers University, University of Sherbrooke, and Ames Laboratory. Comscope's main aim is to unify and extend the various capabilities of these packages in a user-friendly software suite, Comsuite. Nevertheless, the stand- alone software packages will continue to be maintained and advanced by their developers in conjunction with their integration into Comsuite.

Frequently Asked Questions

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