An efficient basis set representation for calculating electrons in molecules

The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules. It uses a basis set of product sinc functions arrayed on a Cartesian grid, and yields 1 kcal/mol precision for valence transition energies with a grid resolution of approximately 0.1 bohr. The Coulomb matrix elements are replaced with matrix elements obtained from the kinetic energy operator. A resolution-of-the-identity approximation renders the primitive one- and two-electron matrix elements diagonal; in other words, the Coulomb operator is local with respect to the grid indices. The calculation of contracted two-electron matrix elements among orbitals requires only O(N log(N)) multiplication operations, not O(N^4), where N is the number of basis functions; N = n^3 on cubic grids. The representation not only is numerically expedient, but also produces energies and properties superior to those calculated variationally. Absolute energies, absorption cross sections, transition energies, and ionization potentials are reported for one- (He^+, H_2^+ ), two- (H_2, He), ten- (CH_4) and 56-electron (C_8H_8) systems.Comment: Submitted to JC

Resonant soft x-ray scattering, stripe order, and the electron spectral function in cuprates

We review the current state of efforts to use resonant soft x-ray scattering (RSXS), which is an elastic, momentum-resolved, valence band probe of strongly correlated electron systems, to study stripe-like phenomena in copper-oxide superconductors and related materials. We review the historical progress including RSXS studies of Wigner crystallization in spin ladder materials, stripe order in 214-phase nickelates, 214-phase cuprates, and other systems. One of the major outstanding issues in RSXS concerns its relationship to more established valence band probes, namely angle-resolved photoemission (ARPES) and scanning tunneling microscopy (STM). These techniques are widely understood as measuring a one-electron spectral function, yet a relationship between RSXS and a spectral function has so far been unclear. Using physical arguments that apply at the oxygen $K$ edge, we show that RSXS measures the square modulus of an advanced version of the Green's function measured with STM. This indicates that, despite being a momentum space probe, RSXS is more closely related to STM than to ARPES techniques. Finally, we close with some discussion of the most promising future directions for RSXS. We will argue that the most promising area lies in high magnetic field studies, particularly of edge states in strongly correlated heterostructures, and the vortex state in superconducting cuprates, where RSXS may clarify the anomalous periodicities observed in recent quantum oscillation experiments.Comment: 15 pages, 1 figure, submitted to special issue of Physica C, "Stripes and Electronic Liquid Crystals in Strongly Correlated Systems.

Software for the frontiers of quantum chemistry:An overview of developments in the Q-Chem 5 package

This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange–correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear–electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an “open teamware” model and an increasingly modular design

Covering problems : duality relations and a new method of solution

http://deepblue.lib.umich.edu/bitstream/2027.42/6176/5/bac7429.0001.001.pdfhttp://deepblue.lib.umich.edu/bitstream/2027.42/6176/4/bac7429.0001.001.tx

Computational techniques for scheduling problems with deferral costs

http://deepblue.lib.umich.edu/bitstream/2027.42/6175/5/bac7430.0001.001.pdfhttp://deepblue.lib.umich.edu/bitstream/2027.42/6175/4/bac7430.0001.001.tx

On Lawler's K Best Solutions to Discrete Optimization Problems, 2: Additional Comments

I believe that my rebuttal to Mr. Marshall's previous letter was essentially correct. I will be happy for the interested reader to make his own evaluation of the facts.