Related papers: Simulating Ultrafast Transient Absorption Spectra …
Excited state proton transfer is an ubiquitous phenomenon in biology and chemistry, spanning from the ultrafast reactions of photo-bases and acids to light-driven, enzymatic catalysis and photosynthesis. However, the simulation of such…
Probing vibronic coherence in molecules has been a central topic in ultrafast science, as it is an essential prerequisite to monitoring electronic motion. While experiments have demonstrated that attosecond transient absorption spectroscopy…
Computer simulation has long been an essential partner of ultrafast experiments, allowing the assignment of microscopic mechanistic detail to low-dimensional spectroscopic data. However, the ability of theory to make a priori predictions of…
Time-resolved spectroscopy provides the main tool for analyzing the dynamics of excitonic energy transfer in light-harvesting complexes. To infer time-scales and effective coupling parameters from experimental data requires to develop…
A coherent vibrational wavepacket is launched and manipulated in the symmetric stretch (a$_1$) mode of CBr$_4$, by impulsive stimulated Raman scattering from non-resonant 400 nm laser pump pulses with various peak intensities on the order…
Simulations of thin film sputter deposition require the separation of the plasma and material transport in the gas-phase from the growth/sputtering processes at the bounding surfaces. Interface models based on analytic expressions or…
Superconducting qubits are a leading candidate for quantum computing but display temporal fluctuations in their energy relaxation times T1. This introduces instabilities in multi-qubit device performance. Furthermore, autocorrelation in…
Time-resolved spectroscopy is an important tool for unraveling the minute details of structural changes of molecules of biological and technological significance. The nonlinear femtosecond signals detected for such systems must be…
Simulating photo-dissociation processes is a challenging task when the number of states involved is significantly large. We present an ab-initio quantum model for strong field photo-dissociation processes which incorporates rotational…
Exploring and understanding ultrafast processes at the atomic level is a scientific challenge. Femtosecond X-ray Absorption Spectroscopy (XAS) is an essential experimental probing technic, as it can simultaneously reveal both electronic and…
Ultrafast carrier dynamics in the topological insulator Bi2Se3 have recently been intensively studied using a variety of techniques. However, we are not aware of any successful experiments exploiting transient absorption (TA) spectroscopy…
Subsampling is commonly used to mitigate costs associated with data acquisition, such as time or energy requirements, motivating the development of algorithms for estimating the fully-sampled signal of interest $x$ from partially observed…
Accurate and efficient calculations of absorption spectra of molecules and materials are essential for the understanding and rational design of broad classes of systems. Solving the Bethe-Salpeter equation (BSE) for electron-hole pairs…
The transition interface sampling (TIS) technique allows to overcome large free energy barriers within reasonable simulation time, which is impossible for straightforward molecular dynamics. Still, the method does not impose an artificial…
Ultrafast spectroscopy paved the way for probing transient states of matter produced through photoexcitation. Despite significant advances, the microscopic processes governing the formation of these states remain largely unknown. This study…
We have calculated the resonant and nonresonant contributions to attosecond impulsive stimulated electronic Raman scattering (SERS) in regions of autoionizing transitions. Comparison with Multiconfiguration Time-Dependent Hartree-Fock…
Biased sampling methods such as the Temperature Accelerated Sliced Sampling (TASS), which can explore high dimensional collective variable (CV) space, is of great interest in free energy calculations. Such methods can efficiently sample…
A new acousto-electrical method making use of transient transverse acoustoelectric voltage (TAV) to study solid state structures is reported. This voltage arises after a surface acoustic wave (SAW) generating the signal is switched off.…
Simulation and control of the transient flow in natural gas networks involve solving partial differential equations (PDEs). This paper proposes a semi-analytical solutions (SAS) approach for fast and accurate simulation of the natural gas…
Excited-state vibrational dynamics in molecules can be studied by an electronically off-resonant Raman process induced by a probe pulse with variable delay with respect to an actinic pulse. We establish the connection between several…