Martin Head-Gordon

TL;DR: Attenuated second-order Møller-Plesset theory, which smoothly truncates long-range electron correlation effects to zero, can, paradoxically, have the correct long- range behavior for many intermolecular interactions.

TL;DR: In this paper, an energy renormalization-group method for electronic structure of large systems with small Fermi gaps within a tight-binding framework is presented in detail, where a telescopic series of nested Hilbert spaces is constructed, having exponentially decreasing dimensions and electrons, for which the Hamiltonian matrices have exponentially converging energy ranges focusing to the FermI level and in which the contribution to the density matrix is a sparse contribution.

TL;DR: In this article, Ahmed et al. employed extrapolations to the complete basis set limit along with corrections for full connected triple excitations, core correlation, and even relativistic effects, and obtained a value of 30'900 cm−1 (estimated uncertainty ±230 cm −1), demonstrating that the experimental value is underestimated.

TL;DR: A method is presented which through a simple scaling of the particle coordinates allows an arbitrary number of lowest level boxes, so that one can better balance the near-field and far-field work by minimizing the variation in the number of particles per lowest level box from its optimal value.

TL;DR: It is shown that the results of the O2 method compare well to benchmark values for small polyenyl radicals, and is efficient enough to be applied to longer chains where benchmark coupled cluster methods are unfeasible.