Jia-Xi Zeng
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View article: The development and applications of semiclassical initial value representation, a promising tool for tackling quantum dynamics
The development and applications of semiclassical initial value representation, a promising tool for tackling quantum dynamics Open
In this review we present an overview of the semiclassical initial value representation (SC-IVR) method, which is a powerful and promising tool for studying real-time quantum dynamics. We first introduce the origin, history, and basic idea…
View article: Quantum disorder induced by nuclear tunneling in lattice
Quantum disorder induced by nuclear tunneling in lattice Open
Lattice degrees of freedom (DoFs) may induce quantum disorder (QD) when nuclear tunneling outvies long-range order, but conventional phonon theory is incapable of describing such QD phases. Here we develop a method based on path-integral m…
View article: Semiclassical reaction rate constant of non-adiabatic system by means of initial value representation
Semiclassical reaction rate constant of non-adiabatic system by means of initial value representation Open
We applied the semiclassical initial value representation (SC-IVR) method with the classical electron analog to deal with electronically non-adiabatic reactive barriers and calculated the thermal reaction rate constant. The symmetric form …
View article: Accurate calculation of tunneling splittings in water clusters using path-integral based methods
Accurate calculation of tunneling splittings in water clusters using path-integral based methods Open
Tunneling splittings observed in molecular rovibrational spectra are significant evidence for tunneling motion of hydrogen nuclei in water clusters. Accurate calculations of the splitting sizes from first principles require a combination o…