利用 CPMD 計算 Ground-state Energy

Abstract

CPMD 是種使用 plane wave 和 pseudopotential 實作 density functional theory 的程式。它可以計算關於電子方面的性質。這篇論文主要的目的著重於利用CPMD的三種方法：optimize wavefunction, optimize geometry 和 Car-Parrinello molecular dynamics 去計算單獨的氫分子，單獨的水分子以及32個水分子然後比較它們的計算過程和計算結果。

CPMD is the program using a plane wave / pseudopotential implementation of density functional theory. It can calculate electronic properties. The aim of this paper is to calculate the ground-state energy of isolated H2, H2O molecule, and 32 water molecules (H64O32) by using the three methods in CPMD: optimize wavefunction, optimize geometry and Car-Parrinello molecular dynamics and then compare their computation process and results.