Related papers: Inspecting molecular aggregate quadratic vibronic …
We systematically study the high-resolution and polarized Raman spectra of multilayer (ML) MoTe2. The layer-breathing (LB) and shear (C) modes are observed in the ultralow-frequency region, which are used to quantitatively evaluate the…
We perform benchmark simulations using the time-dependent variational approach with the multiple Davydov Ansatz (mDA) to study realtime nonequilibrium dynamics in a single qubit model coupled to two thermal baths with distinct temperatures.…
Spectroscopy is one of the most accurate probes of the molecular world. However, predicting molecular spectra accurately is computationally difficult because of the presence of entanglement between electronic and nuclear degrees of freedom.…
VO2 is renowned for its electric transition from an insulating monoclinic (M1) phase characterized by V-V dimerized structures, to a metallic rutile (R) phase above 340 Kelvin. This transition is accompanied by a magnetic change: the M1…
Almost all time-dependent density-functional theory (TDDFT) calculations of excited states make use of the adiabatic approximation, which implies a frequency-independent exchange-correlation kernel that limits applications to…
We present a spin-adapted time-dependent coupled cluster singles and doubles model for the molecular response to a sequence of ultrashort laser pulses. The implementation is used to calculate the electronic response to a valence-exciting…
The low-energy spectrum and scattering of two-nucleon systems are studied with lattice quantum chromodynamics using a variational approach. A wide range of interpolating operators are used: dibaryon operators built from products of…
We consider a fully quadratic vibronic model Hamiltonian for studying photoinduced electronic transitions through conical intersections. Using a second order perturbative approximation for diabatic couplings we derive an analytical…
In this work, we present the first derivation and implementation of analytic gradient methods for the computation of the atomic axial tensors (AATs) required for simulations of vibrational circular dichroism (VCD) spectra using…
We study the excitation spectroscopy of few-electron, parallel coupled double quantum dots (QDs). By applying a finite source drain voltage to a double QD (DQD), the first excited states observed in nonequilibrium charging diagrams can be…
In this work we present a derivation of the real-time time-dependent orbital-optimized M{\o}ller-Plesser TDOMP2 and its biorthogonal companion, time-dependent non-orthogonal OMP2 (TDNOMP2), theory starting from the time-dependent…
Accelerating quantum dynamical simulations with quantum computing has received considerable attention but remains a significant challenge. In variational quantum algorithms for quantum dynamics, designing an expressive and shallow-depth…
Simulating molecules using the Variational Quantum Eigensolver method is one of the promising applications for NISQ-era quantum computers. Designing an efficient ansatz to represent the electronic wave function is crucial in such…
Here we present theoretical studies of the effect of vibronic coupling on nonlinear transport characteristics (current-voltage and conductance-voltage) in molecular electronic devices. Considered device is composed of molecular quantum dot…
Virtual excitations, inherent to ultrastrongly coupled light-matter systems, induce measurable modifications in system properties, offering a novel resource for quantum technologies. In this work, we demonstrate how these virtual…
quantum theory of generalized $\mathrm{X}$ waves with orbital angular momentum in dispersive media, and the interaction of quantized $\mathrm{X}$ waves in quadratic nonlinear media were studied in (J. opt,20,065201(2018)). We present a kind…
Inspired by the formulation of quantum-electrodynamical time-dependent density functional theory (QED-TDDFT) by Rubio and coworkers, we propose an implementation that uses dimensionless amplitudes for describing the photonic contributions…
Following the Dirac-Frenkel time-dependent variational principle, dynamics of a one-dimensional Holstein polaron is probed by employing the Davydov D2 Ansatz with two sets of variational parameters, one for each constituting particle in the…
State-by-state cross sections for dissociative electron attachment and electron-impact dissociation for molecular oxygen are computed using ab initio resonance curves calculated with the R-matrix method. When O2 is in its vibrational ground…
Natural and artificial light harvesting processes have recently gained new interest. Signatures of long lasting coherence in spectroscopic signals of biological systems have been repeatedly observed, albeit their origin is a matter of…