Application

While executorlib is designed to up-scale any Python function for high performance computing (HPC), it was initially developed to accelerate atomistic computational materials science simulation. To demonstrate the usage of executorlib in the context of atomistic simulation, it is combined with atomistics and the atomic simulation environment (ASE) to calculate the bulk modulus with two density functional theory simulation codes gpaw and quantum espresso. The bulk modulus is calculated by uniformly deforming a supercell of atoms and measuring the change in total energy during compression and elongation. The first derivative of this curve is the pressure and the second derivative is proportional to the bulk modulus. Other material properties like the heat capacity, thermal expansion or thermal conductivity can be calculated in similar ways following the atomistics documentation.