论文标题
时间依赖性优化的耦合群集方法，具有双打和扰动三元组[TD-OCCD（t）]，以模拟多电体动力学的第一原理模拟
Time-dependent optimized coupled-cluster method with doubles and perturbative triples [TD-OCCD(T)] for first principles simulation of multielectron dynamics
论文作者
论文摘要
我们报告了在时间依赖性优化耦合群集（TD-OCC）框架中的一种新的，具有成本效益的近似方法的公式[T。 Sato等人，J。Chem。物理。 148，051101（2018）]用于强烈激光场中多电体动力学的第一原理模拟。该方法被指定为TD-OCCD（t），是地面电子结构理论中“金色标准” CCSD（T）CCSD（T）方法的时间依赖性，轨道优化的扩展。轨道函数的运动方程和耦合群集振幅是基于使用第四阶拉格朗日的实现时间依赖性变异原理得出的。 TD-OCCD（t）的尺寸较大且规模不变，并且与活性轨道N的数量相比，TD-OCCD（T）方法的试验应用在强场电离和高阶谐波中与先前开发的方法相比，TD-OCCD（t）方法的试验应用在强场上的谐波生成，例如与以前开发的方法相比，td-occd（t）方法的量表是量表。 （TD-CASSCF），具有双重激发和三重激发（TD-OCCDT），具有双激励（TD-OCCD）的TD-OCC以及时间依赖性的Hartree-Fock（TDHF）方法。
We report the formulation of a new, cost-effective approximation method in the time-dependent optimized coupled-cluster (TD-OCC) framework [T. Sato et al., J. Chem. Phys. 148, 051101 (2018)] for first-principles simulations of multielectron dynamics in an intense laser field. The method, designated as TD-OCCD(T), is a time-dependent, orbital-optimized extension of the "gold-standard" CCSD(T) method in the ground-state electronic structure theory. The equations of motion for the orbital functions and the coupled-cluster amplitudes are derived based on the real-valued time-dependent variational principle using the fourth-order Lagrangian. The TD-OCCD(T) is size extensive and gauge invariant, and scales as O(N^7) with respect to the number of active orbitals N. The pilot application of the TD-OCCD(T) method to the strong-field ionization and high-order harmonic generation from a Kr atom is reported in comparison with the results of the previously developed methods, such as the time-dependent complete-active-space self-consistent field (TD-CASSCF), TD-OCC with double and triple excitations (TD-OCCDT), TD-OCC with double excitations (TD-OCCD), and the time-dependent Hartree-Fock (TDHF) methods.
