介紹在CPMD中使用DIIS方法作Wavefunction Optimization運算

Abstract

CPMD (Car-Parrinello Molecular Dynamics simulations) 是一個用來計算量子系統能量和性質的程式。本篇論文是依據CPMD中的程式碼，來介紹其中一種基礎運算 — Wavefunction optimizations。

CPMD (Car-Parrinello Molecular Dynamics simulations) is a program used to calculate the energy or properties of a systems with atoms or molecules. In this paper, we introduce the fundamental work of CPMD — Wavefunction Optimizations, and interpret the code of it.