Codes
EPIQ: Electron-Phonon Interpolation over k and Q points using Wannier functions
We develop and maintain the epiq code. The code was initially written by Matteo Calandra with contributions from Gianni Profeta
and Francesco Mauri (M. Calandra et al. Phys. Rev. B 82, 165111 (2010))
The code is now developed by : Giovanni Marini, Guglielmo Marchese, Giulio Volpato, Nathalie Vast, Jelena Sjakste, Francesco Macheda, Francesco Mauri and Matteo Calandra.
The reference paper is available here.
XSpectra: Calculation of X-ray absorption spectra
We develop and maintain the XSpectra code. The code was initially written by Christos Gougoussis and Matteo Calandra
(C. Gougoussis et al.
Phys. Rev. B 80, 075102 (2009) ). Oana Bunau implemented the X-ray absorption at the L2,3 edges
(O. Bunau and M. Calandra,
Phys. Rev. B 87, 205105 (2013)). The code is now distributed within the
QUANTUM-ESPRESSO suite.
SSCHA: The Stochastic Self-Consistent Harmonic Approximation
This code calculates quantum anharmonic free energiees and Free energy Hessians using the stochastic self-consistent harmonic approximation
( I. Errea, M. Calandra and F. Mauri Phys. Rev. Lett. 111, 177002 (2013)).
The last version of the code can be downloaded
here.
QUANTUM-ESPRESSO
We are active developers of the code.
CRYSTAL
We are users of the CRYSTAL code.
