计算机科学 ›› 2023, Vol. 50 ›› Issue (6): 81-85.doi: 10.11896/jsjkx.220500252
刘人僪1,2, 徐直前2,3, 商红慧2, 张云泉2
LIU Renyu1,2, XU Zhiqian2,3, SHANG Honghui2, ZHANG Yunquan2
摘要： 针对密度泛函微扰理论中响应密度矩阵的计算问题,提出了一种全新的Sternheimer方程的并行求解方法,即通过共轭梯度算法和矩阵直接分解算法对Sternheimer方程进行求解,并且在第一性原理的分子模拟软件FHI-aims中实现了这两种算法。实验结果表明采用共轭梯度算法和矩阵直接分解算法的计算结果精度较高,相比传统方法的计算结果误差较小,且具有可扩展性,验证了新的Sternheimer方程中线性方程求解的正确性和有效性。
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