论文标题
从头开始，在温暖的物质条件下对氢快照的蒙特卡洛模拟
Ab initio path integral Monte Carlo simulations of hydrogen snapshots at warm dense matter conditions
论文作者
论文摘要
我们将Ab InitiO路径积分Carlo（PIMC）模拟与密度功能理论分子动力学（DFT-MD）模拟的固定离子构型结合在一起，以在温暖的物质条件下解决氢的电子问题[M.Böhme等。 al。 Phys.Rev.Lett。（印刷）]。通过利用配对近似，可以避免由于库仑吸引力而引起的路径崩溃问题，该近似与更简单的Kelbg配对势相比。我们发现对前者的融合行为非常有利。由于我们没有施加任何淋巴结限制，因此我们的PIMC模拟遭受了臭名昭著的费米符号问题的困扰，我们对此进行了详细分析。在计算要求上，我们的结果构成了其他方法和近似值（例如DFT）的确切基准。我们的设置为我们提供了研究温暖氢的重要特性的独特能力，例如电子静态密度响应和交换 - 相关（XC）内核，而没有任何模型假设，这对于各种应用程序，例如对实验的解释和新XC功能的开发非常有价值。
We combine ab initio path integral Monte Carlo (PIMC) simulations with fixed ion configurations from density functional theory molecular dynamics (DFT-MD) simulations to solve the electronic problem for hydrogen under warm dense matter conditions [M.Böhme et. al. Phys.Rev.Lett.(in print)]. The problem of path collapse due to the Coulomb attraction is avoided by utilizing the pair approximation, which is compared against the simpler Kelbg pair-potential. We find very favourable convergence behaviour towards the former. Since we do not impose any nodal restrictions, our PIMC simulations are afflicted with the notorious fermion sign problem, which we analyse in detail. While computationally demanding, our results constitute an exact benchmark for other methods and approximations such as DFT. Our set-up gives us the unique capability to study important properties of warm dense hydrogen such as the electronic static density response and exchange--correlation (XC) kernel without any model assumptions, which will be very valuable for a variety of applications such as the interpretation of experiments and the development of new XC functionals.
