software
Developed by Hubertus Van Dam
Comsuite will be accessed on the level of a unified software interface
in form of a Python script that
will also run on HPC systems. Its main purpose will be to provide an
easy to use and robust mechanism to set up and control calculations for
non-expert users. Learn
more
Developed by
Andrey Kutepov
The electronic structure lies at the heart of Comsuite, as it is a basic
building block for the theoretical calculation of material properties.
It can be understood as an eigenvalue problem in which the determination
of the electron self-energy matrix Σ is the main challenge. The ab
initio electronic structure platform offers several first principle
and many body diagrammatic approaches (LDA, HF, scGW, LQSGW) with
different levels of approximations to Σ. These approaches allow one to
study the electronic structure, i.e., the ground and excited state
electronic properties of weakly to moderately correlated materials. One
can study the properties of strongly correlated materials by combining
these approaches with DMFT or GRISB. In all cases, the material must
have a known, crystalline (periodic) structure.
Our ab initio electronic structure platform is implemented in a fully
relativistic way (based on Dirac equations), which is unique for both scGW and LQSGW. It is based on the standalone software package
FlapwMBPT.
Learn more
Currently, we provide ab initio LQSGW+DMFT (PDF) and charge self-consistent LDA+DMFT (PDF) within Comsuite.
Developed by Sangkook Choi, Patrick Sémon,
Byungkyun Kang, Andrey Kutepov, and
Gabriel Kotliar
ComDMFT is a massively parallel computational package to study the
electronic structure of correlated-electron systems (CES). Our approach
is a parameter- free method based on ab initio linearized
quasiparticle self-consistent GW (LQSGW) and dynamical mean field theory
(DMFT). The non-local part of the electronic self-energy is treated
within ab initio LQSGW and the local, strong correlation is
treated within DMFT.
We provide a detailed example showing how ab initio LQSGW+DMFT (PDF) can be used to compute the electronic structure of MnO.
Developed by
Sangkook Choi,
Patrick Sémon, Byungkyun Kang,
Andrey Kutepov, and
Gabriel Kotliar
ComDMFT is a massively parallel computational package to study the
electronic structure of correlated-electron systems (CES). In addition
to ab initio LQSGW+DMFT, charge self-consistent LDA+DMFT methodology is
also implemented, enabling multiple methods in one platform for the
electronic structure of CES. We provide a detailed example showing how
charge self-consistent
LDA+DMFT (PDF) can be used to compute the electronic structure of
MnO.
Developed by Patrick Sémon
In implementing DMFT, one must always solve an effective quantum
impurity problem. In both our GW+DMFT and LDA+DMFT packages, we use a
continuous time quantum Monte Carlo (CTQMC) impurity solver to tackle
this problem.
Developed by Yongxin Yao,
Sangkook Choi, Byungkyun Kang,
Andrey Kutepov, and
Gabriel Kotliar
Gutzwiller rotationally invariant slave boson method (ComRISB) solves
a generic multiband Hubbard model (including local correlated orbitals
and nonlocal orbitals). Combined with our ab initio electronic structure
platform, ComRISB can describe realistic materials with different
degrees of electron correlations. ComRISB yields ground state
properties with comparable accuracy to ComDMFT, but it is over two
orders of magnitude faster. It can handle all of the possible local
symmetries without introducing further approximations. ComRISB consists
of programs, executables, and scripts written in Fortran90, C (C++), and
Python2.7. The ComRISB code is based on the standalone software
package CyGutz. We provide a detailed example showing how
ComRISB (PDF) can be used
to compute the electronic structure of of MnO.
Developed by Ran Adler and Yilin Wang
Postprocessing tools for theoretical spectroscopies compute physical
observables, namely transport properties such as the optical
conductivity or the Seebeck coefficient. The (renormalized) electron
density of states (spectral function) that is directly obtained from the
converged many-body Green's function (or self-energy) of previous
methods serves as input, together with light electron matrix elements
corresponding to the experimental setup.
This unique spectroscopy toolbox will allow scientist to perform direct comparisons between theoretical Comsuite predictions and experimental results. In the long term, we believe that Comsuite will facilitate material design projects.
We plan to release the post-processing modules in the next code release.