量子能量密度：提高量子蒙特卡罗效率
The Quantum Energy Density: Improved Efficiency for Quantum Monte Carlo
摘要：
我们建立了一个物理上有意义的表示的量子能量密度用于量子蒙特卡罗计算。能量密度算子，定义在哈密尔顿分量和密度算子，返回正确的哈密尔顿时，包含一个粒子簇的体积积分。这一性质被证明为氦氖“气体”，表明原子能量从能量密度对应的本征值的孤立系。缺陷或界面的形成能通常计算为总能量差。使用三角洲掺杂硅（其中掺杂剂原子形成一个薄的平面）的模型，我们展示了如何界面能可以更有效地计算与能量密度，因为感兴趣的区域是小的。我们还演示了如何正确的能量密度过渡到散装限制远离接口的正确的能量是从一个单独的总能量计算。
英文摘要：
We establish a physically meaningful representation of a quantum energy density for use in Quantum Monte Carlo calculations. The energy density operator, defined in terms of Hamiltonian components and density operators, returns the correct Hamiltonian when integrated over a volume containing a cluster of particles. This property is demonstrated for a helium-neon "gas," showing that atomic energies obtained from the energy density correspond to eigenvalues of isolated systems. The formation energies of defects or interfaces are typically calculated as total energy differences. Using a model of delta-doped silicon (where dopant atoms form a thin plane) we show how interfacial energies can be calculated more efficiently with the energy density, since the region of interest is small. We also demonstrate how the energy density correctly transitions to the bulk limit away from the interface where the correct energy is obtainable from a separate total energy calculation.
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