Electronic Structure of Zintl Phase Compounds by Nonlinear Optimization

摘要

Since the introduction of dynamical simulated annealing (DSA) by Car and Parrinello in 1985, there has been growing interest in the use of nonlinear optimization to perform electronic structure calculations. We review here the complementary method of steepest descents (SD), a first-order treatment designed for local optimization. Modifications are discussed to adapt SD to a supercell treatment of metallic systems using a plane wave basis. An application to the Zintl phase compound of sodium and thallium is presented. The application of separable nonlocal pseudopotentials to improve this momentum space formalism is discussed. 18 refs., 1 fig. (ERA citation 13:036744)