Efficient first-principles calculations of the electronic structure of periodic systems

摘要

We have recently presented a real-space method for electronic- structure calculations of periodic systems that is based on the Hohenbergohn-Sham density-functional theory. The method allows the computation of electronic properties of periodic systems in the spirit of traditional ane-wave approaches. In addition, it can be implemented efficiently on parallel computers. Here we will show that the method's inherent urallelism, in conjunction with a newly designed approach for solving the Kohn-Sham equations, enables the accurate study of the ionic and ectronic properties of periodic systems containing thousands of atoms from first principles. (c) 2007 Elsevier B.V. All rights reserved.