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.
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Software Package Details
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