A new surface hopping algorithm for quantum coherence has been published.

posted Feb 25, 2018, 9:56 PM by 민승규

A decoherence-induced surface hopping algorithm based on the exact factorization (DISH-XF) has been published in The Journal of Physical Chemistry Letters. DISH-XF exploits the decoherence term from the exact electron-nuclear correlation in addition to the original fewest-switch surface hopping (FSSH) algorithm. As a results, DISH-XF algorithm can describe quantum coherence in excited state molecular dynamics with a very low computational cost compared to FSSH.  

Ab Initio Nonadiabatic Dynamics with Coupled Trajectories: A Rigorous Approach to Quantum (De)Coherence

posted Jun 22, 2017, 5:48 PM by 민승규

Realistic applications of coupled-trajectory mixed quantum-classical (CT-MQC) dynamics has been published to J. Phys. Chem. Lett. recently. This paper provides the first implementation of CT-MQC approach for a realistic molecule. Quantum-like trajectories provide more accurate description of quantum coherence in excited state molecular dynamics.

Quantum-Classical Nonadiabatic Dynamics is published to Journal of Chemical Theory and Computation

posted Dec 8, 2016, 2:38 AM by 민승규   [ updated Dec 8, 2016, 4:14 AM ]

We recently published a paper about Quantum-Classical Nonadiabatic Dynamics to Journal of Chemical Theory and Compuation. In this paper, we propose a solution to these issues by approximating the coupled electronic and nuclear equations within the framework of the exact factorization of the electron−nuclear wave function. We present a simple quantumclassical scheme based on coupled classical trajectories and test it against the full quantum mechanical solution from wave packet dynamics for some model situations which represent particularly challenging problems for the above-mentioned traditional methods. You can find the paper in the folloing link.

A novel algorithm toward excited state dynamics is published to Physical Review Letters

posted Dec 23, 2015, 5:33 AM by 민승규   [ updated Dec 23, 2015, 5:34 AM ]

We recently published a paper about a novel algorithm for non-adiabatic dynamics to Physical Review Letters. In this paper, we have developed an algorithm based on multiple nuclear trajectories to describe nuclear wave packet splitting and electronic decoherence phenomena in case there is a non-adiabatic coupling between adiabatic potential energy surfaces. You can find the paper in the folloing link.

Our new webpage is now open!

posted May 27, 2015, 11:35 PM by 민승규

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