金属体系量子蒙特卡罗计算中有限尺寸效应的系统研究
Systematic study of finite-size effects in quantum Monte Carlo calculations of real metallic systems
摘要：
本文对金属扩散量子蒙特卡罗计算中的有限尺寸效应进行了系统而全面的研究。几个以前介绍的计划，用于纠正有限尺寸的错误进行比较的准确性和效率和实际的改进。特别是，我们测试了一个简单而有效的方法，有限尺寸校正的基础上准确结合扭曲平均和密度泛函理论。我们的扩散量子Monte Carlo结果为锂和铝，作为金属系统的例子，表现出良好的协议之间的所有考虑的方法。
英文摘要：
We present a systematic and comprehensive study of finite-size effects in diffusion quantum Monte Carlo calculations of metals. Several previously introduced schemes for correcting finite-size errors are compared for accuracy and efficiency and practical improvements are introduced. In particular, we test a simple but efficient method of finite-size correction based on an accurate combination of twist averaging and density functional theory. Our diffusion quantum Monte Carlo results for lithium and aluminum, as examples of metallic systems, demonstrate excellent agreement between all of the approaches considered.
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