Related papers: Simulating Ultrafast Transient Absorption Spectra …
The ultrafast nonadiabatic internal conversion in azomethane is explored by the on-the-fly trajectory surface-hopping simulations of photoinduced dynamics and femtosecond transient absorption (TA) pump-probe (PP) spectra at three…
Attosecond transient absorption spectroscopy (ATAS) has emerged as a powerful technique within the field of attosecond science, combining extremely high temporal and excellent spectral resolution. So far, ATAS has been implemented in…
Temperature-accelerated sliced sampling (TASS) is a well-established enhanced sampling method that facilitates exhaustive exploration of high-dimensional collective variable (CV) space through directed sampling employing a combination of…
Transient absorption (TA) spectroscopy has long been an invaluable tool for determining the energetics and dynamics of excited states in atomic, molecular, and solid-state systems. When pump pulse intensities are sufficiently high, the…
Using a combined theoretical and experimental approach, we investigate the non-adiabatic dynamics of the prototypical ethylene (C2H4) molecule upon {\pi} \to {\pi}* excitation. In this first part of a two part series, we focus on the…
Attosecond transient-absorption spectroscopy (ATAS) is an established method for exploring electron dynamics on the subfemtosecond time-scale. ATAS spectra contain certain ubiquitous features, such as oscillating fringes, light-induced…
This paper studies the semi-analytic solution (SAS) of a power system's differential-algebraic equation. A SAS is a closed-form function of symbolic variables including time, the initial state and the parameters on system operating…
Transient absorption (TA) is the most widespread method to follow ultrafast dynamics in molecules and materials. The related method of TA anisotropy (TAA) reports on the ultrafast reorientation dynamics of transition dipole moments,…
We develop a first-principles simulation method for attosecond time-resolved photoelectron spectroscopy. This method enables us to directly simulate the whole experimental processes, including excitation, emission and detection on equal…
Transient absorption (TA) spectroscopy has proved fundamental to our understanding of energy and charge transfer in biological systems, allowing measurements of photoactive proteins on sub-picosecond timescales. Recently, ultrafast TA…
Based on the work done by an electromagnetic field on an atomic or molecular electronic system, a general gauge invariant formulation of transient absorption spectroscopy is presented within the semi-classical approximation. Avoiding…
We investigate the ultrafast electron dynamics of a model of a wide-bandgap material with inner, valence, and conduction bands excited by an intense few-femtosecond pump and monitored by a delayed attosecond extreme-ultraviolet probe pulse.…
Neutron scattering experiments at three-axes spectrometers (TAS) investigate magnetic and lattice excitations by measuring intensity distributions to understand the origins of materials properties. The high demand and limited availability…
Ultrafast spectroscopy is an important tool for studying photoinduced dynamical processes in atoms, molecules, and nanostructures. Typically, the time to perform these experiments ranges from several minutes to hours depending on the choice…
Biased sampling of collective variables is widely used to accelerate rare events in molecular simulations and to explore free energy surfaces. However, computational efficiency of these methods decreases with increasing number of collective…
In response to a community prediction challenge, we simulate the nonadiabatic dynamics of cyclobutanone using the mapping approach to surface hopping (MASH). We consider the first 500 fs of relaxation following photo-excitation to the S2…
Tracing ultrafast processes induced by interaction of light with matter is often very challenging. In molecular systems, the initially created electronic coherence becomes damped by the slow nuclear rearrangement on a femtosecond timescale…
Transient absorption is a very powerful observable in attosecond experiments on atoms, molecules and solids and is frequently used in experiments employing phase-locked few-cycle infrared and XUV laser pulses derived from high harmonic…
Due to the experimental time constraints of state of the art quantum simulations with trapped ions, the direct preparation of the ground state by adiabatically ramping the field of a transverse field Ising model becomes more and more…
Based on our earlier works [Phys. Rev. B 75, 195127 (2007) & J. Chem. Phys. 128, 234703 (2008)], we propose a formally exact and numerically convenient approach to simulate time-dependent quantum transport from first-principles. The…