Related papers: Simulating Ultrafast Transient Absorption Spectra …
We use a pump-probe scheme to measure the time evolution of the C K-edge X-ray absorption spectrum (XAS) from CO/Ru(0001) after excitation by an ultrashort high-intensity optical laser pulse. Due to the short duration of the X-ray probe…
Femtosecond core-level transient absorption spectroscopy is utilized to investigate photoinduced dynamics of the charge density wave in 1T-TiSe2 at the Ti M2,3 edge (30-50 eV). Photoexcited carriers and phonons are found to primarily induce…
Femtosecond spectroscopy is an important tool for tracking rapid photoinduced processes in a variety of materials. To spatially map the processes in a sample would substantially expand the capabilities of the method. This is, however,…
Salicylidenaniline (SA) is an archetypal system for excited-state intramolecular proton transfer (ESIPT) in non-planar systems. Multiple channels for relaxation involving both the keto and enol forms have been proposed after excitation to…
Tip-enhanced Raman scattering (TERS) has emerged as a powerful tool to obtain subnanometer spatial resolution fingerprints of atomic motion. Theoretical calculations that can simulate the Raman scattering process and provide an unambiguous…
X-ray absorption spectroscopy (XAS) is a leading technique for understanding structural changes in advanced battery materials such as lithium-excess cathodes. However, extracting critical information like oxidation states from the…
We present the first fully ab initio calculations for attosecond transient absorption spectroscopy of atomic krypton with overlapping pump and probe pulses. Within the time-dependent configuration interaction singles (TDCIS) approach, we…
Pump-probe spectroscopy is a powerful tool to study ultrafast exciton dynamics, revealing the underlying complex interactions on the electronic scale. Despite significant advances in experimental techniques, developing a comprehensive and…
The last decade has witnessed a rapid advancement in laser technology, enabling the direct monitoring and control of electronic motion on its natural attosecond to sub-femtosecond timescales. Ultrafast processes are conventionally studied…
Real-time time-dependent density functional theory, in conjunction with the Ehrenfest molecular dynamics scheme, is becoming a popular methodology to investigate ultrafast phenomena on the nanoscale. Thanks to recent developments, it is…
A data-free, predictive scientific AI model, Tensor-decomposition-based A Priori Surrogate (TAPS), is proposed for tackling ultra large-scale engineering simulations with significant speedup, memory savings, and storage gain. TAPS can…
Temperature Accelerated Sliced Sampling (TASS) is an efficient method to compute high dimensional free energy landscapes. The original TASS method employs the Weighted Histogram Analysis Method (WHAM) which is an iterative post-processing…
Tip-enhanced Raman spectroscopy (TERS) is a powerful method for imaging vibrational motion and chemically characterizing surface-bound systems. Theoretical simulations of TERS images often consider systems in isolation, ignoring any…
We develop a new approach to calculate the obtainable limit of photoconversion efficiency of tandem solar cells (SCs) and applied it to SCs with both vertical and lateral designs at AM0 and AM1.5 conditions. To get the maximum efficiency,…
The squeezed photons, as a quantum-correlated light with reduced noise, have emerged as a great resource for sensing the structures of matter. Here we study the transient absorption (TA) scheme using the squeezed photons whose spectral…
Analogue Hamiltonian simulation (AHS) in photonic systems can be an enticing alternative to direct experimental study of complex Hamiltonian systems as a result of the low cost and high degree of control one can have over the system's…
This paper presents a novel method for transient stability analysis (TSA) that circumvents the limitations of sequential numerical integration and energy functions. The proposed method begins by constructing a trajectory-dependent stability…
Accurate prediction of materials phase diagrams from first principles remains a central challenge in computational materials science. Machine-learning interatomic potentials can provide near-DFT accuracy at a fraction of the cost, but their…
Quantum dynamics simulations are becoming a standard tool for simulating photo-excited molecular systems involving a manifold of coupled states, known as non-adiabatic dynamics. While these simulations have had many successes in explaining…
Ultrafast, time-resolved spectroscopies enable the direct observation of non-equilibrium processes in condensed-phase systems and have revealed key insights into energy transport, hydrogen-bond dynamics, and vibrational coupling. While ab…