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Generalized CC-TDSCF and LCSA: The system-energy representation

机译:广义CC-TDSCF和LCSA:系统能量表示

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Typical (sub)system-bath quantum dynamical problems are often investigated by means of (approximate) reduced equations of motion. Wavepacket approaches to the dynamics of the whole system have gained momentum in recent years and there is hope that properly designed approximations to the wavefunction will allow one to correctly describe the subsystem evolution. The continuous-configuration time-dependent self-consistent field (CC-TDSCF) and local coherent-state approximation (LCSA) methods, for instance, use a simple Hartree product of bath single-particle-functions for each discrete variable representation (DVR) state introduced in the Hilbert space of the subsystem. Here we focus on the above two methods and replace the DVR states with the eigenstates of the subsystem Hamiltonian, i.e., we adopt an energy-local representation for the subsystem. We find that stable and semiquantitative results are obtained for a number of dissipative problems, at the same (small) computational cost of the original methods. Furthermore, we find that both methods give very similar results, thus suggesting that coherent-states are well suited to describe (local) bath states. As a whole, present results highlight the importance of the system basis-set in the selected-multiconfiguration expansion of the wavefunction. They suggest that accurate and yet computationally cheap methods may be simply obtained from CC-TDSCF/LCSA by letting the subsystem states be variationally optimized.
机译:典型的(子系统)浴量子动力学问题通常通过(近似)运动方程来研究。近年来,用于整个系统动力学的Wavepacket方法得到了发展,并且希望通过适当设计波函数的近似值,可以正确描述子系统的演化。例如,连续配置的时间相关自洽场(CC-TDSCF)和局部相干态逼近(LCSA)方法对每个离散变量表示(DVR)使用浴单粒子函数的简单Hartree乘积状态在子系统的希尔伯特空间中引入。在这里,我们专注于上述两种方法,并用子系统哈密顿量的本征态替换DVR状态,即我们为子系统采用能量局部表示。我们发现,对于许多耗散性问题,可以在原始方法的相同(较小)计算成本下获得稳定和半定量的结果。此外,我们发现这两种方法都给出了非常相似的结果,因此表明相干态非常适合描述(局部)浴态。总体而言,当前结果突出了系统基础集在波动函数的选定多配置扩展中的重要性。他们认为,可以通过使子系统状态进行变优化来简单地从CC-TDSCF / LCSA中获得准确而又计算便宜的方法。

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