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量子蒙特卡洛(QMC)方法以随机方式高精度地解决量子力学问题，包括求解波函数、基态和激发态的能量以及各种算符的期望值等[1].DMC方法是电子结构计算中最为流行的QMC方法，它不仅并行效率高、计算标度较低，而且具有很高的计算精度.
DMC方法研究双自由基体系
【摘 要】
：
量子蒙特卡洛(QMC)方法以随机方式高精度地解决量子力学问题，包括求解波函数、基态和激发态的能量以及各种算符的期望值等[1].DMC方法是电子结构计算中最为流行的QMC方法，
【机 构】
：
四川大学原子与分子物理研究所 成都市武侯区一环路南一段 24 号 610065
【出 处】
：
第十三届全国量子化学会议
【发表日期】
：
2017年期
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