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Quantum Monte Carlo with variable spins: fixed-phase and fixed-node approximations

机译:具有可变自旋的量子蒙特卡罗:固定相和固定节点   近似值

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摘要

We study several aspects of the recently introduced fixed-phase spin-orbitdiffusion Monte Carlo (FPSODMC) method, in particular, its relation to thefixed-node method and its potential use as a general approach for electronicstructure calculations. We illustrate constructions of spinor-based wavefunctions with the full space-spin symmetry without assigning up or down spinlabels to particular electrons, effectively "complexifying" even ordinaryreal-valued wave functions. Interestingly, with proper choice of the simulationparameters and spin variables, such fixed-phase calculations enable one toreach also the fixed-node limit. The fixed-phase solution provides astraightforward interpretation as the lowest bosonic state in a given effectivepotential generated by the many-body approximate phase. In addition, thedivergences present at real wave function nodes are smoothed out to lowerdimensionality, decreasing thus the variation of sampled quantities and makingthe sampling also more straightforward. We illustrate some of these propertieson calculations of selected first-row systems that recover the fixed-noderesults with quantitatively similar levels of the corresponding biases. At thesame time, the fixed-phase approach opens new possibilities for more generaltrial wave functions with further opportunities for increasing accuracy inpractical calculations.
机译:我们研究了最近引入的固定相自旋轨道扩散蒙特卡洛(FPSODMC)方法的几个方面,特别是它与固定节点方法的关系以及其作为电子结构计算的一般方法的潜在用途。我们用完全的空间自旋对称性说明了基于自旋的波函数的构造,而没有为特定的电子分配上或下自旋标记,从而有效地“复杂化”了即使是普通实数值的波函数。有趣的是,通过正确选择仿真参数和自旋变量,这样的固定相位计算可以使固定节点达到极限。固定相解决方案可以直接解释为在由多体近似相生成的给定有效电势下的最低玻色状态。另外,实波函数节点处的发散被平滑到较低的维数,从而减少了采样量的变化并使采样也更加简单。我们在选择的第一行系统的计算中说明了其中的一些特性,这些系统以固定数量的相似偏差恢复了固定节点结果。同时,固定相位方法为更通用的波动函数开辟了新的可能性,并为提高准确性的实用计算提供了更多的机会。

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