4135

Iowa State University and Ames Laboratory researchers have developed a fast solver for the Gutzwiller approximation for electronic structure of atoms.

State of the art computational tools for atomic modeling use the Local Density Approximation Density Functional Theory (LDADFT).  However, LDADFT often has issues in properly describing situations which include van der Waals forces, charge transfer and transition states.  Simultaneously optimizing the three sets of parameters in the Gutzwiller approximation can address some of these specific situations and produce a more accurate model.
ISURF #03958 provides a solver for the Gutzwiller approximation from first principles.  ISURF #04135 takes an alternative approach, starting with a set of common parameters for optimization rather than starting from first principles.  For the majority of applications, ISURF #04135 produces as an accurate model as does ISURF #03958 but in a much faster computation.

This technology is related to ISURF 3958: A General Efficient Gutzwiller Solver for Electronic Structure Simulation Package (software)

• Gutzwiller approximation for models not adequately addressed by LDADFT-based tools

• Common-parameter approach provides faster solution than first principles approach

Commercial and/or research tools for computational analysis of atomic structure

1. Y.X. Yao et al., “The benchmark of Gutzwiller density functional theory in hydrogen systems”, International Journal of Quantum Chemistry, 112, pp. 240-246, 2011.

2. N. Lanatàet al., “Gutzwiller Renormalization Group”, arXiv:1509.05441 [cond-mat.str-el].

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