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首页> 外文期刊>Physical review >Coupling quantum Monte Carlo and independent-particle calculations: Self-consistent constraint for the sign problem based on the density or the density matrix
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Coupling quantum Monte Carlo and independent-particle calculations: Self-consistent constraint for the sign problem based on the density or the density matrix

机译：耦合量子蒙特卡洛和独立粒子计算：基于密度或密度矩阵的符号问题的自洽约束

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摘要

Quantum Monte Carlo (QMC) methods are one of the most important tools for studying interacting quantum many-body systems. The vast majority of QMC calculations in interacting fermion systems require a constraint to control the sign problem. The constraint involves an input trial wave function which restricts the random walks. We introduce a systematically improvable constraint which relies on the fundamental role of the density or one-body density matrix. An independent-particle calculation is coupled to an auxiliary-field QMC calculation. The independent-particle solution is used as the constraint in QMC, which then produces the input density or density matrix for the next iteration. The constraint is optimized by the self-consistency between the many-body and the independent-particle calculations. The approach is demonstrated in the two-dimensional Hubbard model by accurately determining the ground state when collective modes separated by tiny energy scales are present in the magnetic and charge correlations. Our approach also provides an ab initio way to predict effective interaction parameters for independent-particle calculations.
机译：量子蒙特卡洛（QMC）方法是研究相互作用的量子多体系统的最重要工具之一。相互作用的费米子系统中的绝大多数QMC计算都需要约束来控制符号问题。约束条件包括输入试验波函数，该函数会限制随机游动。我们引入了一个系统可改进的约束，它依赖于密度或单体密度矩阵的基本作用。独立粒子计算与辅助场QMC计算耦合。在QMC中将独立粒子解用作约束，然后为下一次迭代生成输入密度或密度矩阵。通过多体计算和独立粒子计算之间的自洽性优化了约束。当磁性和电荷相关性中存在被微小能级分隔的集体模式时，可以通过精确确定基态来在二维Hubbard模型中演示该方法。我们的方法还提供了一个从头开始的方法，可以预测独立粒子计算的有效相互作用参数。

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  • 来源
    《Physical review》 |2016年第23期|235119.1-235119.5|共5页
  • 作者

    Mingpu Qin; Hao Shi; Shiwei Zhang;

  • 作者单位

    Department of Physics, College of William and Mary, Williamsburg, Virginia 23187, USA;

    Department of Physics, College of William and Mary, Williamsburg, Virginia 23187, USA;

    Department of Physics, College of William and Mary, Williamsburg, Virginia 23187, USA;

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