Cheong Byeong-Seo, Rabitz Herschel
Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA.
J Chem Phys. 2004 Apr 15;120(15):6874-89. doi: 10.1063/1.1668638.
A Hamiltonian coupling identification (HCI) technique is introduced to reveal the independent and cooperative roles of Hamiltonian matrix elements in determining the bound-state energies of quantum systems. The HCI technique operates by encoding each Hamiltonian matrix element with a unique modulation signal, producing a nonlinear signature in the energy eigenvalues that may be decoded to reveal the contributing coupling structure in the Hamiltonian. The HCI technique is capable of exploring the roles of Hamiltonian coupling structure within and beyond the convergence limits of standard perturbation theory expansions. The flexibility residing in the encoding and decoding processes may be exploited to tailor the analysis to meet the desired degree of sought-after information about the Hamiltonian coupling structure. HCI, based on a Fourier encoding and decoding scheme, is illustrated by extracting information on the role of coupling interactions in the potential matrix elements of several simple model systems.
引入了一种哈密顿耦合识别(HCI)技术,以揭示哈密顿矩阵元在确定量子系统束缚态能量方面的独立作用和协同作用。HCI技术通过用唯一的调制信号对每个哈密顿矩阵元进行编码来操作,在能量本征值中产生一个非线性特征,该特征可以被解码以揭示哈密顿量中起作用的耦合结构。HCI技术能够探索标准微扰理论展开的收敛极限内外的哈密顿耦合结构的作用。可以利用编码和解码过程中的灵活性来定制分析,以满足关于哈密顿耦合结构的所需信息程度。基于傅里叶编码和解码方案的HCI,通过提取几个简单模型系统的势矩阵元中耦合相互作用的作用信息进行了说明。