Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 191, Issue -, Pages 235-237Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cpc.2015.01.007
Keywords
SU(2) spin-adapted DMRG; ab initio quantum chemistry; DIIS; Edmiston-Ruedenberg orbital localization; Fiedler vector; Two-orbital mutual information
Funding
- Flemish Government-department EWI
- Hercules Foundation
- Ghent University
- Research Foundation Flanders
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CHEMPS2, our spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry (Wouters et al., 2014), has several new features. A speed-up of the augmented Hessian Newton-Raphson DMRG self-consistent field (DMRG-SCF) routine is achieved with the direct inversion of the iterative subspace (DIIS). For extended molecules, the active space orbitals can be localized by maximizing the Edmiston-Ruedenberg cost function. These localized orbitals can be ordered according to the topology of the molecule by approximately minimizing the bandwidth of the exchange matrix with the Fiedler vector. The electronic structure can be analyzed by means of the two-orbital mutual information, spin, spin-flip, density, and singlet diradical correlation functions.
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