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CheMPS2 : improved DMRG-SCF routine and correlation functions

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Organization
Project
Research Foundation Flanders (FWO)
Project
HPC-UGent: the central High Performance Computing infrastructure of Ghent University
Abstract
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.
Keywords
two-orbital mutual information, Fiedler vector, SU(2) spin-adapted DMRG, ab initio quantum chemistry, Edmiston-Ruedenberg orbital localization, DIIS

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Citation

Please use this url to cite or link to this publication:

Chicago
Wouters, Sebastian, Ward Poelmans, Stijn De Baerdemacker, Paul W Ayers, and Dimitri Van Neck. 2015. “CheMPS2 : Improved DMRG-SCF Routine and Correlation Functions.” Computer Physics Communications 191: 235–237.
APA
Wouters, Sebastian, Poelmans, W., De Baerdemacker, S., Ayers, P. W., & Van Neck, D. (2015). CheMPS2 : improved DMRG-SCF routine and correlation functions. COMPUTER PHYSICS COMMUNICATIONS, 191, 235–237.
Vancouver
1.
Wouters S, Poelmans W, De Baerdemacker S, Ayers PW, Van Neck D. CheMPS2 : improved DMRG-SCF routine and correlation functions. COMPUTER PHYSICS COMMUNICATIONS. 2015;191:235–7.
MLA
Wouters, Sebastian, Ward Poelmans, Stijn De Baerdemacker, et al. “CheMPS2 : Improved DMRG-SCF Routine and Correlation Functions.” COMPUTER PHYSICS COMMUNICATIONS 191 (2015): 235–237. Print.
@article{5942550,
  abstract     = {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.},
  author       = {Wouters, Sebastian and Poelmans, Ward and De Baerdemacker, Stijn and Ayers, Paul W and Van Neck, Dimitri},
  issn         = {0010-4655},
  journal      = {COMPUTER PHYSICS COMMUNICATIONS},
  language     = {eng},
  pages        = {235--237},
  title        = {CheMPS2 : improved DMRG-SCF routine and correlation functions},
  url          = {http://dx.doi.org/10.1016/j.cpc.2015.01.007},
  volume       = {191},
  year         = {2015},
}

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