Herman-Kluk method

Herman-Kluk method, direct molecular dynamics, Gaussian wavepacket propagation, 380—381 Hermite basis functions ... 

The Herman-Kluk method has been developed further [153-155], and used in a number of applications [156-159]. Despite the formal accuracy of the approach, it has difficulties, especially if chaotic regions of phase space are present. It also needs many trajectories to converge, and the initial integration is time consuming for large systems. Despite these problems, the frozen Gaussian approximation is the basis of the spawning method that has been applied to... 

Since the classical treatment has its restrictions and the applicability of the quantum OCT is limited to low-dimensional systems due to its formidable computational cost, it would be very desirable to incorporate the semiclassical method of wavepacket propagation like the Herman-Kluk method [20,21] into the OCT. Recently, semiclassical bichromatic coherent control has been demonstrated for a large molecule [22] by directly calculating the percent reactant as a function of laser parameters. This approach, however, is not an optimal control. 

B. Semiclassical Herman-Kluk-Type Frozen Gaussian Wavepacket Propagation Method... 

In the past two decades, a variety of semiclassical initial-value representations have been developed [105-111], which are equivalent within the semiclassical approximation (i.e., they solve the Schrodinger equation to first order in H), but differ in their accuracy and numerical performance. Most of the applications of initial-value representation methods in recent years have employed the Herman-Kluk (coherent-state) representation of the semiclassical propagator [105, 108, 187, 245, 252-255], which for a general n-dimensional system can be written as... 

Most of the applications of initial-value representation methods in recent years have employed the Herman-Kluk (coherent-state) representation of the semiclassical propagator,which for a general n-dimensional system can be written as... 

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