DFTTK: Density Functional Theory ToolKit for high-throughput lattice dynamics calculations
Yi Wang, Mingqing Liao, Brandon Bocklund, Peng Gao, Shun‐Li Shang, Hojong Kim, Allison M. Beese, Long‐Qing Chen, Zi‐Kui Liu
Topics & Concepts
Python (programming language)Density functional theorySoftware packagePhononComputer scienceComputational scienceSoftwareStatistical physicsR packageEnthalpyLattice (music)ThermodynamicsPhysicsCondensed matter physicsQuantum mechanicsOperating systemAcousticsAdvanced Chemical Physics StudiesHigh-pressure geophysics and materialsSuperconductivity in MgB2 and Alloys