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Computing Energy Levels by inversion of Imaginary-Time Cross-Correlation Functions

机译:通过虚部时间互相关函数的求逆来计算能级

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As proposed by Ceperley and Bernu, the excited-state energies can be obtained from imaginary-time cross-correlation functions (rather than autocorrelation functions) generated by quantum Monte Carlo (QMC) simulations. We show that, when processed by the filter diagonalization method (FDM), the same cross-correlation functions yield excited-state energies of higher accuracy and greater stability. The reason is that unlike the other methods FDM uses all the time domain information available. The superior performance of the cross-correlation FDM is demonstrated for a two-dimensional harmonic oscillator with closely lying eigenvalues. Because QMC does not take advantage of the separability in the Hamiltonian, this model system provides a challenging and generic test case.
机译:正如Ceperley和Bernu所提出的,可以从量子蒙特卡罗(QMC)模拟生成的虚时互相关函数(而不是自相关函数)中获得激发态能量。我们表明,当通过滤波器对角化方法(FDM)处理时,相同的互相关函数会产生更高精度和更高稳定性的激发态能量。原因是与其他方法不同,FDM使用所有可用的时域信息。对于具有紧密相关特征值的二维谐波振荡器,证明了互相关FDM的优越性能。由于QMC没有利用哈密顿量的可分离性,因此该模型系统提供了具有挑战性的通用测试案例。

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