ES22-Zhang-Qi

Author: Zhang, Qi, Department of Applied Physics and Applied Mathematics, Columbia University, New York, NY

Title: A systematic DFT study of thermal properties of several minerals using ab initio workflows

Abstract: Materials computations, especially of the ab initio kind, are intrinsically complex. These difficulties have inspired us to develop a workflow framework, express, to automate long and extensive sequences of the ab initio calculations. Various materials properties can be computed in express, e.g., static equation of state, phonon density of states, thermal equation of state, and other thermodynamic properties. It helps users in the preparation of inputs, execution of simulations, and analysis of data. It also tracks the operations and steps that users performed and thus can restore interrupted or failed jobs.

Here, we present the ab initio results facilitated by express of some minerals: akimotoite, albite, bridgmanite, coesite, corundum, diopside, lime, and stishovite. They cover a wide range of crystal systems. For each material, we calculate thermodynamic properties using the quasi-harmonic approximation with three groups of exchange-correlation functionals: local-density approximation (LDA), Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA), and the PBE functional revised for solids (PBEsol). These results are compared to other calculations and experiments, verifying the performance of these functionals and the utility of express. Besides the above advantages, express is also performant and extensible and runs on numerous high-performance platforms. It is open source, and everyone is welcome to use it.

Other authors: Wentzcovitch Renata, Department of Applied Physics and Applied Mathematics, Columbia University, New York, NY