Linear Scaling DFT Calculations with Numerical Atomic Orbitals

摘要

We have recently developed a method to perform Density Functional Theory calculations in systems with a very large number of atoms, which is based on the use of numerical atomic orbitals as basis sets. The method incorporates Order-N techniques both in the calculation of the Kohn-Sham hamiltonian matrix elements and in the solution of the wave functions, which make the CPU time and memory to scale linearly with the number of atoms, allowing calculations in very large system. In this work, we present results on several test systems to show that the approach and the basis sets used with our method are able to provide an accuracy similar to that of other standard DFT techniques.