BNL Home

software

Comsuite FAQ

Why is Comsuite important?

The advancement of modern technology is based on the discovery of new functional materials and the targeted refinement of their properties. So called strongly correlated "quantum" materials hold a promise of revolutionary functionalities ranging from metal to insulator transitions, superior thermoelectric performance, high-temperature superconductivity, heavy fermion behavior, and huge volume collapses to name but a few. However, discoveries in this field of research have been made mostly by serendipity, in particular because the electronic structure and resulting physical properties of strongly correlated materials are in general not well described by standard band theory - a single electron picture that is only adequate when interactions are weak. The widely used density functional theory (DFT) approaches (and related software suites like VASP, or WIEN2k) are therefore not applicable. Instead various realistic electronic structure  implementations of DMFT have proven to be valuable for strongly correlated materials repeatedly over the last decades.  But the inherent learning curve of the methods and related codes has limited their use to a select few. To overcome this problem, the overarching objective of Comscope is to develop a professionally written and user-friendly DMFT-based software suite – Comsuite – to allow a broad user base to perform first principles calculations for strongly correlated materials. Comsuite advances the Material Genome Project from weakly to strongly correlated materials by enabling rapid and easy quantum material characterizations. Moreover, its predictive power permits strongly correlated material design to flourish. With this Comscope follows the scientific aims of the DOE: Accelerating Discovery and Innovation through Simulation-Based Engineering and Science.

Who can use Comsuite?

Comsuite is an open source code that is offered free of charge at our GitHub site or as a .zip download file. It is designed for a wide cross-section of the community working in correlated electron physics, ranging from computer scientists and theorists to experimentalist, from experts to beginners. It explicitly allows non-expert numericists and non-experts in DMFT to readily understand and predict the material properties of strongly correlated systems by providing a user-friendly, highly automated user-interface and a User Guide with tutorials. Our aim is to reach out to multiple national laboratories, to the experimental condensed matter community and to the materials science community, in general. We also offer schools and workshops to disseminate our software suite and knowledge to graduate students and postdocs, the next generation of material scientists. As a demonstration project of the Comsuite codes’ usefulness, we are tying into the community of the National Synchrotron Light Source II (NSLS-II) experimentalists from NSLS-II’s “condensed matter beamlines."

How can I learn to use Comsuite?

We provide a User Guide with tutorials. A short overview of all the methods that are contained in our software suite can be found here. Further, we present Comsuite at schools and conferences.

Who develops Comsuite?

Comsuite is developed by a versatile team of theoretical physicists, software engineers and computer scientists specializing in material science and high performance computation, respectively. It is based on several outstanding codes that have been initiated by some of the Comscope team members at different institutions. At Comscope, these codes are currently advanced and combined into Comsuite. Most of our software developers are located at Brookhaven National Laboratory (FlapwMBPT, ComDMFT, ComCTQMC, ARPES and RIXS codes), but parts of the codes are written at Rutgers University (EDMFTF, Optics codes) and Ames Laboratory (CyGutz, G-RISB). At BNL, theoretical material scientists are beta-testing the Comsuite codes, and experimentalists put Comsuite to a reality test by comparing simulation results to measurements.

What is Comscope's philosophy of code development?

  • Knowledge is most fruitful for the advancement of science when it is shared and available to all as a common good. Therefore, Comsuite is an open source software under the GNU General Public License, v. 3.0. This implies that applications using Comsuite must also be GPL.
  • We provide a user-friendly community software suite that can be operated on a user interface written in Python. A User Guide ensures a moderate learning curve such that non-experts can easily exploit the software. It contains introductions to the various methods, basic code descriptions including input, output variables and code options, helpful tutorials, and installation guides.
  • We are tailoring our codes to the rapid developments taking place in high performance computation. They will run on current petascale supercomputers as well as their future exascale replacements. The Python interface operates on top of highly efficient, partly GPU accelerated, sustainable C++ and Fortran codes. This enables the study of complex materials with large system sizes.
  • We are extensively checking the stability and reliability of Comsuite with regular and rigorous regression tests. Comscope beta-testers constantly use the software to explore new materials and perform troubleshooting.
  • We are validating our codes against experimental data by performing theoretical calculations with Comsuite for various classes of correlated materials and comparing the results against existing and new measurements, which are carried out by Comscope experimentalists at BNL and Rutgers. Special focus is being placed on materials with potentially useful thermoelectric properties, in particular compounds related to FeSb2, the material with the highest power factor at low temperatures achieved so far.
  • Our software needs to be maintained and supported. We aim to create a permanent home for Comsuite at Brookhaven National Laboratory.