Related papers: Simulating Vibronic Spectra without Born-Oppenheim…
Context: Some secondary effects are known to introduce variations in spectra of massive binaries. These phenomena (such as the Struve--Sahade effect, difficulties to determine properly the spectral type,...) have been reported and…
Recent synthetic studies on the organic molecules tetracene and pentacene have found certain dimers and oligomers to exhibit an intense absorption in the visible region of the spectrum which is not present in the monomer or many…
Narrow optical resonances of atoms or molecules have immense significance in various precision measurements, such as testing fundamental physics and the generation of primary frequency standards. In these studies, accurate transition…
An algebraic model in terms of a local harmonic boson realization was recently proposed to study molecular vibrational spectra [Zhong-Qi Ma et al., Phys. Rev. A 53, 2173 (1996)]. Because of the local nature of the bosons the model has to…
Quantum computers are expected to be more efficient in performing certain computations than any classical machine. Unfortunately, the technological challenges associated with building a full-scale quantum computer have not yet allowed the…
The influence of dispersion-less quantum optical phonons on the phase diagram of a quarter-filled Hubbard chain is studied using the Density-matrix renormalization group technique. The ground state phase diagram is obtained for frequencies…
We present an efficient \textit{ab initio} algorithm for quantum dynamics simulations of interacting systems that is based on the conditional decomposition of the many-body wavefunction [Phys. Rev. Lett. 113, 083003 (2014)]. Starting with…
We derive a Hierarchical Equations of Motion (HEOM) description of nonadiabatic Herzberg-Teller type coupling effects and of non-Condon effects in a system of electronic transitions interacting with intra- and inter-molecular vibrational…
Compressed sensing is a method that allows a significant reduction in the number of samples required for accurate measurements in many applications in experimental sciences and engineering. In this work, we show that compressed sensing can…
Multi-dimensional magnetic resonance spectroscopy is an important tool for studying molecular structures, interactions and dynamics in bio-engineering. The data acquisition time, however, is relatively long and non-uniform sampling can be…
Based on the work done by an electromagnetic field on an atomic or molecular electronic system, a general gauge invariant formulation of transient absorption spectroscopy is presented within the semi-classical approximation. Avoiding…
We propose the new method of essential decrease of transit-time broadening of Doppler-free absorption resonances on transitions between long-lived quantum levels of atoms (or molecules) of a rarefied gas medium. This method is based on…
To evaluate vibronic spectra beyond the Condon approximation, we extend the on-the-fly ab initio thawed Gaussian approximation by considering the Herzberg-Teller contribution due to the dependence of the electronic transition dipole moment…
An arbitrary optical waveform can be synthesized by complex-frequency waves as well as by realfrequency harmonic waves. While single complex-frequency wave with exponentially rising waveform can be perfectly absorbed in lossless structures.…
In this paper we study the question of effective field assignment to measured or nonperturbatively calculated spectral functions. The straightforward procedure is to approximate it by a sum of independent Breit-Wigner resonances, and assign…
We present an efficient perturbative method to obtain both static and dynamic polarizabilities and hyperpolarizabilities of complex electronic systems. This approach is based on the solution of a frequency dependent Sternheimer equation,…
We present accurate optical spectra of semiconductors and insulators within a pure Kohn-Sham time-dependent density-functional approach. In particular, we show that the onset of the absorption is well reproduced when comparing to…
A computational study of liquid water when the system is coupled with a (model) Fabry-Perot cavity is reported. At this end, the Cavity Born-Oppenheimer Molecular Dynamics approach proposed recently (Li et al., Proc. Nat. Acad. Sci. USA,…
Vibrationally resolved electronic absorption spectra including the effect of vibrational pre-excitation are computed in order to interpret and predict vibronic transitions that are probed in the Vibrationally Promoted Electronic Resonance…
The phonon-assisted interband optical absorption spectrum of silicon is calculated at the quasiparticle level entirely from first principles. We make use of the Wannier interpolation formalism to determine the quasiparticle energies, as…