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Examples are provided to demonstrate new theoretical frameworks to model dynamical chemical systems.

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Chemical Theory and Computations

Various types of simulated/experimental chemical data are processed and analyzed. Examples are given using spectra, images and chemical structures.

1. Graph-Theoretical Representation of Multiphoton Resonance Processes

Scientific Reports 6, 37544

A graph-theoretical formalism is proposed to study generic circuit quantum electrodynamics systems consisting of a two level qubit coupled with a single-mode resonator in arbitrary coupling strength regimes beyond rotating-wave approximation. The intuitive and predictive picture provided by this method, and the simplicity of the mathematical construction, are demonstrated with some numerical studies of the multiphoton resonance processes and quantum interference phenomena for the superconducting qubit systems driven by intense ac fields.

2. Accurate Numerical Scheme to Explore Multiphoton Ionization Dynamics

Phys. Rev. A 91, 063412

An accurate three-dimensional numerical scheme for the De Broglie–Bohm framework of Bohmian mechanics is presented. This method is utilized to explore subcycle multiphoton ionization dynamics under intense near-infrared laser fields on the subfemtosecond time scale. This new formalism provides accurate electron densities and Bohmian trajectories that uncover the origin of the formation of the transient and distinct electron structures seen in the multiphoton ionization processes.

3. Frequency Up/Down Conversion in Superconducting Qubit Circuits

J. Phys. B: At. Mol. Opt. Phys. 53 155502

A versatile scheme is proposed for frequency up/down conversion in fux superconducting qubit circuits, driven by a pair of microwaves tuned near and far off the qubit resonance. An intuitive graph theoretic approach (based on many-mode Floquet formalism) elucidates the physics of multiphoton pumping and population trapping. The proposed design and theoretical approach are applicable in maintaining the inter-connectivity of future superconducting quantum machines.

4. Analyzing High-Order Harmonic Spectra Using Bohmian Trajectories

J. Phys. B: At. Mol. Opt. Phys. 48 195401

High harmonic generation (HHG) processes are stuudied under intense near infrared laser fields by means of Bohmian mechanics. The proposed accurate 3D numerical scheme is utilized to discuss the mechanism of the multiple plateau generation and the cut-off extension, as the main characteristic features of HHG spectrum. The presented results on Bohmian trajectories and their energy content provide a comprehensive and fresh electron dynamical picture and uncover novel mechanisms of the HHG processes and power spectra.

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Examples are provided to demonstrate new theoretical frameworks to model dynamical chemical systems.

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