Reproducibility in density functional theory calculations of solids.

The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the reproducibility of such predictions. We report the results of a community-wide effort that compared 15 solid-state codes, using 40 different potentials or basis set types, to assess the quality of the Perdew-Burke-Ernzerhof equations of state for 71 elemental crystals. We conclude that predictions from recent codes and pseudopotentials agree very well, with pairwise differences that are comparable to those between different high-precision experiments. Older methods, however, have less precise agreement. Our benchmark provides a framework for users and developers to document the precision of new applications and methodological improvements.

Finite-size scaling of directed percolation in the steady state.

Recently, considerable progress has been made in understanding finite-size scaling in equilibrium systems. Here, we study finite-size scaling in nonequilibrium systems at the instance of directed percolation (DP), which has become the paradigm of nonequilibrium phase transitions into absorbing states, above, at, and below the upper critical dimension. We investigate the finite-size scaling behavior of DP analytically and numerically by considering its steady state generated by a homogeneous constant external source on a d-dimensional hypercube of finite edge length L with periodic boundary conditions near the bulk critical point. In particular, we study the order parameter and its higher moments using renormalized field theory. We derive finite-size scaling forms of the moments in a one-loop calculation. Moreover, we introduce and calculate a ratio of the order parameter moments that plays a similar role in the analysis of finite size scaling in absorbing nonequilibrium processes as the famous Binder cumulant in equilibrium systems and that, in particular, provides a signature of the DP universality class. To complement our analytical work, we perform Monte Carlo simulations which confirm our analytical results.