Dorando Jonathan J, Hachmann Johannes, Chan Garnet Kin-Lic
Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853-1301, USA.
J Chem Phys. 2009 May 14;130(18):184111. doi: 10.1063/1.3121422.
We propose an analytic response theory for the density matrix renormalization group, whereby response properties correspond to analytic derivatives of density matrix renormalization group observables with respect to the applied perturbations. Both static and frequency-dependent response theories are formulated and implemented. We evaluate our pilot implementation by calculating static and frequency-dependent polarizabilities of short oligodiacetylenes. The analytic response theory is competitive with dynamical density matrix renormalization group methods and yields significantly improved accuracies when using a small number of density matrix renormalization group states. Strengths and weaknesses of the analytic approach are discussed.
我们提出了一种用于密度矩阵重整化群的解析响应理论，据此响应特性对应于密度矩阵重整化群可观测量相对于所施加微扰的解析导数。同时制定并实现了静态和频率相关的响应理论。我们通过计算短链聚二乙炔的静态和频率相关极化率来评估我们的初步实现。该解析响应理论与动态密度矩阵重整化群方法具有竞争力，并且在使用少量密度矩阵重整化群态时能显著提高精度。我们还讨论了该解析方法的优缺点。
