The second-principles MULTIBINIT software project*

Density Functional Theory calculations are limited to relatively small spatial- and time-scales. The purpose of the MULTIBINIT project is to extend the capabilities of first-principles codes to predict properties at the meso-scale, accounting for external constraints (temperature, pressure and fields), while retaining most of the first-principles predictive power and accuracy. MULTIBINIT is distributed within the ABINIT package [1] exploiting first-principles data by a “second-principles” approach. In its initial form, it relies on effective atomic potentials [2] for lattice dynamics, including also explicit coupling with homogeneous strains. Moreover, current developments involve the construction of a spin model and its coupling with the lattice. MULTIBINIT integrates efficient tools for the (i) automatic generation of the models, (ii) automatic fit of the coefficients from first-principles data, (iii) finite temperature simulations and (iv) efficient analysis of results. The power of the method will be illustrated on the full-Heusler Fe2VAl compound to predict finite temperature lattice dynamics and the influence on the thermoelectric properties.

[1] http://www.abinit.org
[2] J.C. Wojdel et al. J. Phys.: Cond. Mat., 25, 305401 (2013).