Achieving Linear Scaling for the Electronic Quantum Coulomb Problem

摘要: The computation of the electron-electron Coulomb interaction is one limiting factors in ab initio electronic structure calculations. computational requirements for calculating term with commonly used analytic integration techniques between Gaussian functions prohibit calculations large molecules and other nanosystems. Here, it shown that a generalization fast multipole method to charge distributions dramatically reduces quantum problem. Benchmark on graphitic sheets containing more than 400 atoms show near linear scaling together high speed accuracy.