219 citations · 658 across the 28 of their papers we have counts for
30 papers
Nonadiabatic Molecular Dynamics on Real-time Excited-State Surfaces via Machine Learning Hamiltonians
Changwei Zhang, Yang Zhong, Zhi-Guo Tao +6
Simulating the coupled, nonequilibrium dynamics of electrons and nuclei is a central challenge in chemistry, physics, and materials science, governing phenomena from photocatalysis…
Advancing Nonadiabatic Molecular Dynamics Simulations for Solids: Achieving Supreme Accuracy and Efficiency with Machine Learning
Changwei Zhang, Yang Zhong, Zhi-Guo Tao +7
Non-adiabatic molecular dynamics (NAMD) simulations have become an indispensable tool for investigating excited-state dynamics in solids. In this work, we propose a general framewo…
Substrate-Selective Adhesion of Metal Nanoparticles to Graphene Devices
Patrick J. Edwards, Sean Stuart, James T. Farmer +4
Nanostructured electronic devices, such as those based on graphene, are typically grown on top of the insulator SiO2. Their exposure to a flux of small size-selected silver nanopar…
Prediction and Characterization of Two-Dimensional Zn2VN3
Andrey A. Kistanov, Stepan A. Shcherbinin, Elena A. Korznikova +1
A two-dimensional (2D) monolayer of a novel ternary nitride Zn2VN3 is computationally designed, and its dynamical and thermal stability is demonstrated. A synthesis strategy is pro…
Ab initio Real-Time Quantum Dynamics of Charge Carriers in Momentum Space
Zhenfa Zheng, Yongliang Shi, Jin-jian Zhou +3
Application of the nonadiabatic molecular dynamics (NAMD) approach is severely limited to studying carrier dynamics in the momentum space, since a supercell is required to sample t…
First-Principles Prediction of Two-Dimensional B3C2P3 and B2C4P2: Structural Stability, Fundamental Properties, and Renewable Energy Applications
Andrey A. Kistanov, Stepan A. Shcherbinin, Svetlana V. Ustiuzhanina +4
The existence of two novel hybrid two-dimensional (2D) monolayers, 2D B3C2P3 and 2D B2C4P2, has been predicted based on the density functional theory calculations. It has been show…