The MULTIBINIT software project

Although extremely powerful, DFT calculations are still limited to relatively
small systems and time-scales. The purpose of the MULTIBINIT project is to
extend the capabilities of available first-principles codes in order to access
the properties of mesoscale systems at operating conditions (i.e. at finite
temperature and under external mechanical constraints or electric fields) in
an automatic way and while retaining most of the first-principles predictive
power and accuracy.

MULTIBINIT is an open software which implements the second-principles
approach for lattice dynamics simulations based on atomic potentials fitted
on first-principles calculations as proposed by Wojdel et al.[1]. It includes
harmonic and anharmonic lattice parts as well as explicit treatment of
homogeneous strains and their couplings to the lattice. The strength of the
package is that it integrates efficient tools for (i) the generation of the model,
(ii) the fit of the coefficients from first-principles data, (iii) finite temperature
simulations and (iv) the post-process analysis of the results thanks to the
AGATE software. The power of the method will be illustrated on systems
such as ABO₃ perovskites.

References
[1] J.C. Wojdel and al. Journal of Physics: Condensed Matter, 25(30):305401, 2013