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This software is an efficient computational package of the Gutzwiller variational method. It solves the Gutzwiller variational problem for general multiband models with arbitrary on-site interaction in a fully self-consistent numerical approach. The underlying algorithm drastically reduces the problem of the high-dimensional Gutzwiller minimization by mapping it to a minimization only in the variational density matrix. For fixed density the Gutzwiller renormalization matrix is determined as a fix-point of a proper functional, whose evaluation requires only ground-state calculations of matrices defined in the Gutzwiller variational space. Furthermore, the package is able to account for the symmetries of the variational function in a controlled way, reducing the number of variational parameters. The software is highly efficient and robust, and is particularly suitable for first-principles studies (e.g., in combination with DFT) of many complex real materials, where the full intra-atomic interaction is important to obtain correct results.
Authors:
; ; ; ;
Publication Date:
OSTI Identifier:
1231976
Report Number(s):
CYGUTZ; 003250MLTPL00
DOE Contract Number:
AC02-07CH11358
Software Revision:
00
Software Package Number:
003250
Software Package Contents:
Open Source Software package available from Ames Laboratory at the following URL: https://github.com/yaoyongxin/CyGutz
Software CPU:
MLTPL
Open Source:
Yes
https://github.com/yaoyongxin/CyGutz/blob/master/license.rst
Source Code Available:
Yes
Research Org:
AMES Laboratory
Sponsoring Org:
United States Department of Energy
Country of Publication:
United States

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