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Photophysical and photochemical processes are ruled by the interplay between transient vibrational and electronic degrees of freedom, which are ultimately determined by the multidimensional potential energy surfaces (PESs). Differences…
Excitation energy transfer is crucially involved in a variety of systems. During the process, the non-Condon vibronic coupling and the surrounding solvent interaction may synergetically play important roles. In this work, we study the…
Verifying entanglement with experimental measurements requires that we take the limitations of experimental techniques into account, while still proving that the data obtained could not have been generated from a classical source. In the…
The efficient simulation of quantum systems is a primary motivating factor for developing controllable quantum machines. For addressing systems with underlying bosonic structure, it is advantageous to utilize a naturally bosonic platform.…
Two-dimensional (2D) spectroscopy uses multiple electromagnetic pulses to infer the properties of a complex system. A paradigmatic class of target systems are molecular aggregates, for which one can obtain information on the eigenstates,…
Nonequilibrium pump-probe time domain spectroscopies can become an important tool to disentangle degrees of freedom whose coupling leads to broad structures in the frequency domain. Here, using the time-resolved solution of a model…
We consider the quantum entanglement of the electronic and vibrational degrees of freedom in molecules with a tendency towards double welled potentials using model coupled harmonic diabatic potential-energy surfaces. The von Neumann entropy…
Accurate treatment of the electronic correlation in inhomogeneous electronic systems, combined with the ability to capture the correlation energy of the homogeneous electron gas, allows to reach high predictive power in the application of…
The optical frequency comb has made a significant impact in precision spectroscopy and on our ability to probe atomic, molecular and, recently, nuclear transitions to further our understanding of their fundamental properties and how their…
The Empirical Mode Decomposition (EMD) is a signal analysis method that separates multi-component signals into single oscillatory modes called intrinsic mode functions (IMFs), each of which can generally be associated to a physical meaning…
We demonstrate a two-dimensional time-domain spectroscopy method to extract amplitude and phase modifications of excited atomic states caused by the interaction with ultrashort laser pulses. The technique is based on Fourier analysis of the…
Non-Hermitian Hamiltonians can give rise to exceptional points (EPs) which have been extensively explored with nominally identical coupled resonators. Here a non-Hermitian electromechanical system is developed which hosts vibration modes…
A flexible scheme for decomposing the vibrational density of states in terms of pair vibrational density of states is presented. This scheme provides the linkage between the site vibrational density of states and pair vibrational density of…
A theoretical analysis of inelastic electron tunneling spectroscopy (IETS) experiments conducted on molecular junctions are presented, where the second derivative of the current with respect to voltage is usually plotted as a function 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…
We present a practical and accurate density functional for the exchange-correlation energy of electrons in two dimensions. The exchange part is based on a recent two-dimensional generalized-gradient approximation derived by considering the…
Here, we explore the prospects of carrying out the single qubit spectroscopy of environmental noise when the resolution of the frequency filters produced by the dynamical decoupling pulse sequences can be set high enough to reveal the…
We show how to simulate a model of many molecules with both strong coupling to many vibrational modes and collective coupling to a single photon mode. We do this by combining process tensor matrix product operator methods with a mean-field…
Faithful representations of atomic environments and general models for regression can be harnessed to learn electron densities that are close to the ground state. One of the applications of data-derived electron densities is to orbital-free…
We numerically analyze the use of intense entangled twin beams for ultra-sensitive spectroscopic measurements in chemical and biological systems. The examined scheme makes use of intense frequency-modulated (chirped) entangled beams to…