Related papers: Two-dimensional electronic spectra from trajectory…
A new ATSP2K module is presented for evaluating the electron density function of any multiconfiguration Hartree-Fock or configuration interaction wave function in the non relativistic or relativistic Breit-Pauli approximation. It is first…
In power system steady-state estimation (PSSE), one needs to consider (1) the need for robust statistics, (2) the nonconvex transmission constraints, (3) the fast-varying nature of the inputs, and the corresponding need to track optimal…
Treated traditionally by the Ehrenfest approximation, dynamics of a one-dimensional molecular crystal model with off-diagonal exciton-phonon coupling is investigated in this work using the Dirac-Frenkel time-dependent variational principle…
We present a methodology for simulating multi-dimensional electronic spectra of molecular aggregates with coupling of electronic excitation to a structured environment using the stochastic non-Markovian quantum state diffusion (NMQSD)…
We investigate a simple and robust scheme for choosing the phases of adiabatic electronic states smoothly (as a function of geometry) so as to maximize the performance of ab initio non-adiabatic dynamics methods. Our approach is based upon…
Correlated electron states in high mobility two-dimensional electron systems (2DESs), including charge density waves and microemulsion phases intermediate between a Fermi liquid and Wigner crystal, are predicted to exhibit complex local…
As optical two-dimensional coherent spectroscopy (2DCS) is extended to a broader range of applications, it is critical to improve the detection sensitivity of optical 2DCS. We developed a fast phase-cycling scheme in a non-collinear optical…
We propose Ehrenfest Dynamics with Spontaneous Localization (SLED), a decoherence-corrected extension of Ehrenfest dynamics based on the Gisin-Percival quantum-state diffusion (QSD) equation. In SLED, the electronic wavefunction evolves…
Using the exact eigenstates of the inhomogeneous Dicke model obtained by numerically solving the Bethe equations, we study the decay of bosonic excitations due to the coupling of the mode to an ensemble of two-level (spin 1/2) systems. We…
We present and benchmark a quantum computing approach to calculate the two-dimensional coherent spectrum (2DCS) of high-spin models. Our approach is based on simulating their real-time dynamics in the presence of several magnetic field…
A non-adiabatic nuclear wavepacket dynamics simulation of the H$_2$O$^+$ de-excitation process is performed based on electronic structure calculations using the variational quantum eigensolver. The adiabatic potential energy surfaces and…
We develop a new fermionic path-integral formalism to analyze the phase diagram of open nonequilibrium systems. The formalism is applied to analyze an ensemble of two-level atoms interacting with a single-mode optical cavity, described by…
We develop a detailed theoretical model of photo-induced proton-coupled electron transfer (PPCET) processes, which are at the basis of solar energy harvesting in biological systems and photovoltaic materials. Our model enables to analyze…
We investigate the spectral statistics of the difference of two density matrices, each of which is independently obtained by partially tracing a random bipartite pure quantum state. We first show how a closed-form expression for the exact…
While calculations and measurements of single-particle spectral properties often offer the most direct route to study correlated electron systems, the underlying physics may remain quite elusive, if information at higher particle levels is…
We describe an efficient numerical method for simulating the dynamics of interacting spin ensembles in the presence of dephasing and decay. The method builds on the discrete truncated Wigner approximation for isolated systems, which…
We study the dissipative dynamics of a class of interacting ``gamma-matrix'' spin models coupled to a Markovian environment. For spins on an arbitrary graph, we construct a Lindbladian that maps to a non-Hermitian model of free Majorana…
Electron dynamics in quantum dots manifests itself in spin-flip spectra through electric dipole spin resonance (EDSR). Near a neutrality point separating two different singlet charged states of a double quantum dot, charge dynamics inside a…
The Energy Mover's Distance (EMD) has seen use in collider physics as a metric between events and as a geometric method of defining infrared and collinear safe observables. Recently, the Spectral Energy Mover's Distance (SEMD) has been…
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,…