量子Monte Carlo中有效导数和多行列式展开的简单形式
Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo
摘要：
我们提出了一个简单和通用的形式主义，有效地计算多行列式Jastrow-Slater波函数的衍生物，当地的能量，原子间的力量，和类似的量子蒙特卡罗所需的量。通过对占据轨道和虚轨道上的矩阵进行简单的操作，我们在计算原子间力和优化轨道参数方面获得了与算法微分相当的效率。此外，对于大的多行列式展开，最近报道的用于计算波函数的显着计算增益在这里得到了改进，并扩展到全电子和赝势计算中的所有局部性质。
英文摘要：
We present a simple and general formalism to compute efficiently the derivatives of a multi-determinant Jastrow-Slater wave function, the local energy, the interatomic forces, and similar quantities needed in quantum Monte Carlo. Through a straightforward manipulation of matrices evaluated on the occupied and virtual orbitals, we obtain an efficiency equivalent to algorithmic differentiation in the computation of the interatomic forces and the optimization of the orbital paramaters. Furthermore, for a large multi-determinant expansion, the significant computational gain recently reported for the calculation of the wave function is here improved and extended to all local properties in both all-electron and pseudopotential calculations.
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