Dec 202014
  • Tensor product methods and entanglement optimization for ab initio quantum chemistry. This review of tensor product approximations in quantum chemistry by Szalay et al. was just posted on arXiv. At times a bit formal, this is a nice introduction to the topic.
  • In Search of a Rational Dressing of Intermediate Effective Hamiltonians. This is a paper on intermediate Hamiltonian theory, an approach to deal with the intruder state problem in effective Hamiltonian theories. From the abstract: The intermediate effective Hamiltonians are designed to provide M exact energies and the components of the corresponding eigenvectors in the N-dimensional model space, with N > M. The effective Hamiltonian is not entirely defined by these N × M conditions, and several dressings of the Hamiltonian matrix in the model space are possible.
  • Appointing silver and bronze standards for noncovalent interactions: A comparison of spin-component-scaled (SCS), explicitly correlated (F12), and specialized wavefunction approaches. A systematic investigation of the accuracy of non-covalent interaction predicted with various quantum chemical methods by Burns and co-workers. From the abstract: After examination of both accuracy and performance for 394 model chemistries, SCS(MI)-MP2/cc-pVQZ can be recommended for general use, having good accuracy at low cost and no ill-effects such as imbalance between hydrogen-bonding and dispersion-dominated systems or non-parallelity across dissociation curves. Moreover, when benchmarking accuracy is desirable but gold-standard computations are unaffordable, this work recommends silver-standard [DW-CCSD(T**)-F12/aug-cc-pVDZ] and bronze-standard [MP2C-F12/aug-cc-pVDZ] model chemistries, which support accuracies of 0.05 and 0.16 kcal/mol and efficiencies of 97.3 and 5.5 h for adenine·thymine, respectively.
 December 20, 2014  Uncategorized

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