[HTML][HTML] Theoretical insights into ultrafast dynamics in quantum materials

M Guan, D Chen, S Hu, H Zhao, P You, S Meng - Ultrafast science, 2022 - spj.science.org
The last few decades have witnessed the extraordinary advances in theoretical and
experimental tools, which have enabled the manipulation and monitoring of ultrafast …

Many-body perturbation theory calculations using the yambo code

D Sangalli, A Ferretti, H Miranda… - Journal of Physics …, 2019 - iopscience.iop.org
Abstract yambo is an open source project aimed at studying excited state properties of
condensed matter systems from first principles using many-body methods. As input, yambo …

Real-time time-dependent density functional theory for simulating nonequilibrium electron dynamics

J Xu, TE Carney, R Zhou, C Shepard… - Journal of the American …, 2024 - ACS Publications
The explicit real-time propagation approach for time-dependent density functional theory
(RT-TDDFT) has increasingly become a popular first-principles computational method for …

Imaging the short-lived hydroxyl-hydronium pair in ionized liquid water

MF Lin, N Singh, S Liang, M Mo, JPF Nunes… - Science, 2021 - science.org
The radiolysis of water is ubiquitous in nature and plays a critical role in numerous
biochemical and technological applications. Although the elementary reaction pathways for …

Polaritonic chemistry from first principles via embedding radiation reaction

C Schafer - The Journal of Physical Chemistry Letters, 2022 - ACS Publications
The coherent interaction of a large collection of molecules with a common photonic mode
results in strong light-matter coupling, a feature that has proven highly beneficial for …

Toward molecular chiral polaritons

DG Baranov, C Schäfer, MV Gorkunov - ACS Photonics, 2023 - ACS Publications
Coupling between light and material excitations underlies a wide range of optical
phenomena. Polaritons are eigenstates of a coupled system with a hybridized wave …

Determining the optimum thickness for high harmonic generation from nanoscale thin films: An ab initio computational study

S Yamada, K Yabana - Physical Review B, 2021 - APS
We theoretically investigate high harmonic generation (HHG) from silicon thin films with
thicknesses from a few atomic layers to a few hundreds of nanometers, to determine the …

Giant acceleration of polaron transport by ultrafast laser-induced coherent phonons

HM Wang, XB Liu, SQ Hu, DQ Chen, Q Chen… - Science …, 2023 - science.org
Polaron formation is ubiquitous in polarized materials, but severely hampers carrier
transport for which effective controlling methods are urgently needed. Here, we show that …

First-principles approach for coupled quantum dynamics of electrons and protons in heterogeneous systems

J Xu, R Zhou, V Blum, TE Li, S Hammes-Schiffer… - Physical Review Letters, 2023 - APS
The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical
processes involving light-matter interaction, such as solar energy conversion in chemical …

[HTML][HTML] Simulating electronic excitation and dynamics with real-time propagation approach to TDDFT within plane-wave pseudopotential formulation

C Shepard, R Zhou, DC Yost, Y Yao… - The Journal of Chemical …, 2021 - pubs.aip.org
We give a perspective on simulating electronic excitation and dynamics using the real-time
propagation approach to time-dependent density functional theory (RT-TDDFT) in the plane …