Terry R. Adams

Q-Chem 2.0: A High-Performance Ab Initio Electronic Structure Program Package

Q‐Chem 2.0 is a new release of an electronic structure program package, capable of performing first principles calculations on the ground and excited states of molecules using both density functional theory and wave function‐based methods. A review of the technical features contained within Q‐Chem 2.0 is presented. This article contains brief descriptive discussions of the key physical features of all new algorithms and theoretical models, together with sample calculations that illustrate their performance.

Rapid evaluation of two-center two-electron integrals

We present optimal formulae for two‐center two‐electron replusion integrals (ERIs) over Cartesian Gaussian basis functions. Floating‐point operations (flop) counts reveal that two‐center ERIs are often an order of magnitude cheaper than their four‐center analogues.

Integral Criticality Estimators in MCATK

The Monte Carlo Application ToolKit (MCATK) is a component-based software toolset for delivering customized particle transport solutions using the Monte Carlo method. Currently under development in the XCP Monte Carlo group at Los Alamos National Laboratory, the toolkit has the ability to estimate the ke f f and a eigenvalues for static geometries. This paper presents a description of the estimators and variance reduction techniques available in the toolkit and includes a preview of those slated for future releases. Along with the description of the underlying algorithms is a description of the available user inputs for controlling the iterations. The paper concludes with a comparison of the MCATK results with those provided by analytic solutions. The results match within expected statistical uncertainties and demonstrate MCATK’s usefulness in estimating these important quantities.

Continuous Energy Photon Transport Implementation in MCATK

The Monte Carlo Application ToolKit (MCATK) code development team has implemented Monte Carlo photon transport into the MCATK software suite. The current particle transport capabilities in MCATK, which process the tracking and collision physics, have been extended to enable tracking of photons using the same continuous energy approximation. We describe the four photoatomic processes implemented, which are coherent scattering, incoherent scattering, pair-production, and photoelectric absorption. The accompanying background, implementation, and verification of these processes will be presented.