describe this work to a materials science and engineering professional with no experience in your technical specialty? This paper uses Poisson’s ratio as the screening parameter to identify potential ductilizing additives to the refractory elements such as chromium. First-principles density functional theory calculations are used to predict Poisson’s ratio of various chromium binary alloys. The...

The structural, elastic, and electronic properties of the high-pressure FeTiO3 polymorphs and their relative phase stability under pressure are investigated using hybrid exchange density functional theory. For the currently known phases the computed structural and elastic parameters are in good agreement with those observed, as is the predicted stability of the phases. The transformation of the...

This article is a rough, quirky overview of both the history and present state of the art of density functional theory. The field is so huge that no attempt to be comprehensive is made. We focus on the underlying exact theory, the origin of approximations, and the tension between empirical and non-empirical approaches. Many ideas are illustrated on the exchange energy and hole. Features unique ...

The paper reports computations on endohedral fullerene systems, combining the treatments of quantum chemistry and statistical mechanics. Relative concentrations of five isomers of Ca@C72 are presented as an illustration, using the Gibbs energy based on density-functional theory computations. Anharmonicity effects are probed on a simple model system of C6. The temperature-pressure stabilization ...

Miguel A. Morales,1,* Jeffrey M. McMahon,2 Carlo Pierleoni,3 and David M. Ceperley2 1Lawrence Livermore National Laboratory, Livermore, California 94550, USA 2Department of Physics, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA 3Department of Physical and Chemical Sciences, University of L’Aquila and CNISM UdR L’Aquila, Via Vetoio, I-67010 L’Aquila, Italy (Received 5 M...

This article is a rough, quirky overview of both the history and present state of the art of density functional theory. The field is so huge that no attempt to be comprehensive is made. We focus on the underlying exact theory, the origin of approximations, and the tension between empirical and non-empirical approaches. Many ideas are illustrated on the exchange energy and hole. Features unique ...