Understanding how interacting particles approach thermal equilibrium is a major challenge of quantum simulators(1,2). Unlocking the full potential of such systems towards this goal requires flexible initial state preparation, precise time evolution and ext ...
Coherent superposition of electronic states, created by ionizing a molecule, can initiate ultrafast dynamics of the electron density. Correlation between nuclear and electron motions, however, typically dissipates the electronic coherence in only a few fem ...
Carbon dioxide electrolysis (CO 2 E) in fully aprotic organic electrolytes primarily yields oxalate (C 2 O 4 2−), carbon monoxide (CO), and carbonate (CO 3 2−). To understand this system, we investigated the adsorption dynamics in the CO adsorption region ...
Mixed quantum-classical methods, such as surface hopping and Ehrenfest dynamics, have proven useful for describing molecular processes involving multiple electronic states. These methods require propagating many independent trajectories, which is computati ...
The atomic motion in molecular crystals, such as high-pressure hydrogen or hybrid organic-inorganic perovskites, is very complex due to quantum anharmonic effects. In addition, these materials accommodate rotational degrees of freedom. All the approximate ...
Vibrational Raman scattering-a process where light exchanges energy with a molecular vibration through inelastic scattering-is most fundamentally described in a quantum framework where both light and vibration are quantized. When the Raman scatterer is emb ...
Electrically connected and plasmonically enhanced molecular junctions combine the optical functionalities of high field confinement and enhancement (cavity function), and of high radiative efficiency (antenna function) with the electrical functionalities o ...
Alloys based on lanthanum phosphate (LaPO4) are often employed as thermal barrier coatings, due to their low thermal conductivity and structural stability over a wide temperature range. To enhance the thermal-insulation performance of these alloys, it is e ...
We present a numerically exact approach for evaluating vibrationally resolved electronic spectra at finite temperatures using the coherence thermofield dynamics. In this method, which avoids implementing an algorithm for solving the von Neumann equation fo ...
High-speed train operation may cause vibration near track facilities and propagate far through the ground, affecting people's lives, work, and normal use of precision instruments in an urban environment. An efficient numerical method is proposed to calcula ...
Hydrogen powered vehicles use high-pressure reservoirs from which the gas is transferred to the low-pressure fuel-cell via a classical pressure reduction valve. In these systems no expansion work is recovered and the question is addressed of the potential ...
