I am interested in studying material heat transport using Density Functional Theory. Searching, I found a work1 about using ab initio equilibrium molecular dynamics (AIMD) as implemented in QuantumEspresso (QE) software.
I already used/tested QE for other simpler calculations and I found it very hungry about hardware resources (RAM memory and hard disk space).
Are there other codes capable to do DFT quantum simulation of atomic heat transport?
- A. Marcolongo, P. Umari and S. Baroni. Microscopic theory and quantum simulation of atomic heat transport. Nature Phys 12, 80–84 (2016) (DOI: 10.1038/nphys3509) (preprint here)