Chris A. Marianetti

TL;DR: In this article, a review of the basic ideas and techniques of spectral density functional theory which are currently used in electronic structure calculations of strongly correlated materials where the one-dimensional electron description breaks down is presented.

TL;DR: In this article, the authors used the DFT+U method with a self-consistent evaluation of the U parameter to reproduce the lithium intercalation voltages of a number of transition metal compounds.

TL;DR: In this article, the authors use the DFT+$U$ method with a self-consistent evaluation of the $U$ parameter to reproduce the experimental lithium intercalation voltages of a number of transition metal compounds.

TL;DR: In this paper, a thermodynamically rigorous nonlinear elastic constitutive equation was derived for two-dimensional molybdenum disulfide, and the authors used first-principles density functional theory (DFT) calculations to predict the behavior of suspended monolayer MoS{}$ subjected to a spherical indenter load at finite strains in a multiple-length-scale finite element analysis model.

TL;DR: In this article, a thermodynamically rigorous continuum description of the elastic response is formulated by expanding the elastic strain energy density in a Taylor series in strain truncated after the fifth-order term.