31 citations · 48 across the 15 of their papers we have counts for
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Imaging the Photochemistry of the Hydrogen-Bonded Heptazine-Water Complex with Femtosecond Time-Resolved Spectroscopy: A Computational Study
Sebastian V. Pios, Maxim F. Gelin, Wolfgang Domcke +1
Graphitic carbon nitride (-CN) has attracted vast interest as a promising inexpensive metal-free photocatalyst for water splitting with solar photons. The heptazine (Hz) molecul…
Tracking the Electron Density Changes in Excited States -- A Computational Study on Pyrazine
Sebastian V. Pios, Jiaji Zhang, Maxim F. Gelin +2
The development of X-ray free-electron lasers (XFELs) has enabled ultrafast X-ray diffraction (XRD) experiments, which are capable of resolving electronic/vibrational transitions a…
Non-markovian neural quantum propagator and its application to the simulation of ultrafast nonlinear spectra
Jiaji Zhang, Lipeng Chen
The accurate solution of dissipative quantum dynamics plays an important role on the simulation of open quantum systems. Here we propose a machine-learning-based universal solver f…
Effect of microstructure on fatigue properties of hyperelastic materials
Anna Stepashkina, Fuguang Chen, Lipeng Chen
Homogenization is a technique for the analysis of complex materials by replacing them with equivalent homogeneous materials that exhibit similar properties. By constructing a three…
On-the-Fly Simulation of Two-Dimensional Fluorescence-Excitation Spectra
Sebastian V. Pios, Maxim F. Gelin, Luis Vasquez +2
Two-dimensional (2D) fluorescence-excitation (2D-FLEX) spectroscopy is a recently proposed nonlinear femtosecond technique for the detection of photoinduced dynamics. The method re…
MLatom software ecosystem for surface hopping dynamics in Python with quantum mechanical and machine learning methods
Lina Zhang, Sebastian V. Pios, Mikołaj Martyka +7
We present an open-source MLatom@XACS software ecosystem for on-the-fly surface hopping nonadiabatic dynamics based on the Landau-Zener-Belyaev-Lebedev (LZBL) algorithm. The dynami…
Accelerating molecular vibrational spectra simulations with a physically informed deep learning model
Yuzhuo Chen, Sebastian V. Pios, Maxim F. Gelin +1
In recent years, machine learning (ML) surrogate models have emerged as an indispensable tool to accelerate simulations of physical and chemical processes. However, there is still…
Artificial-intelligence-based surrogate solution of dissipative quantum dynamics: physics-informed reconstruction of the universal propagator
Jiaji Zhang, Carlos L. Benavides-Riveros, Lipeng Chen
The accurate (or even approximate) solution of the equations that govern the dynamics of dissipative quantum systems remains a challenging task for quantum science. While several a…
Finite temperature dynamics in a polarized sub-Ohmic heat bath: a hierarchical equations of motion-tensor train study
Hideaki Takahashi, Raffaele Borrelli, Maxim F. Gelin +1
Dynamics of the sub-Ohmic spin-boson model under polarized initial conditions at finite temperature is investigated by employing both analytical tools and the numerically accurate…
AI-enhanced on-the-fly simulation of nonlinear time-resolved spectra
Sebastian V. Pios, Maxim F. Gelin, Arif Ullah +2
Time-resolved spectroscopy is an important tool for unraveling the minute details of structural changes of molecules of biological and technological significance. The nonlinear fem…