Related papers: Calculating Vibronic Spectra with a linear algorit…
Vibrational spectroscopy is a cornerstone technique for molecular characterization and offers an ideal target for the computational investigation of molecular materials. Building on previous comprehensive assessments of efficient methods…
The vibrational behavior of molecules serves as a crucial fingerprint of their structure, chemical state, and surrounding environment. Neutron vibrational spectroscopy provides comprehensive measurements of vibrational modes without…
BosonSampling is the leading candidate for demonstrating quantum computational advantage in photonic systems. While we have recently seen many impressive experimental demonstrations, there is still a formidable distance between the…
A general theory of electronic excitations in aggregates of molecules coupled to intramolecular vibrations and the harmonic environment is developed for simulation of the third-order nonlinear spectroscopy signals. The model is applied in…
We present a classical algorithm for approximating the expectation values of observables in linear-optical circuits with arbitrary product input states, achieving additive-error accuracy. This result indicates that current applications of…
Ultrafast spectroscopies can access the dynamics of electrons and nuclei at short timescales, shedding light on nonequilibrium phenomena in materials. However, development of accurate calculations to interpret these experiments has lagged…
BosonSampling is an intermediate model of quantum computation where linear-optical networks are used to solve sampling problems expected to be hard for classical computers. Since these devices are not expected to be universal for quantum…
Software-defined radio dongles are small and inexpensive receivers well known to amateur radio enthusiasts. When connected to an antenna, they enable monitoring of a wide range of the radio spectrum by conditioning the input signal and…
We propose an accurate and efficient method to compute vibrational spectra of molecules, based on exact diagonalization of an algebraically calculated matrix based on powers of Morse coordinate. The present work focuses on the 1D potential…
Ab initio based accurate simulation of phonon-assisted optical spectra of semiconductors at finite temperatures remains a formidable challenge, as it requires large supercells for phonon sampling and computationally expensive high-accuracy…
The article presents the result of an extended in silico experiment on computational vibrational spectroscopy of graphene molecules performed using the virtual vibrational spectrometer UHF VVS, previously proposed in the first part of the…
A semiempirical parametric method is proposed for modeling three-dimensional (time-resolved) vibronic spectra of polyatomic molecules. The method is based on the use of the fragment approach in the formation of molecular models for excited…
The fitting of spectral lines is a common step in the analysis of line observations and simulations. However, the observational noise, the presence of multiple velocity components, and potentially large data sets make it a non-trivial task.…
The continuous variable quantum computing platform constitutes a promising candidate for realizing quantum advantage, as exemplified in Gaussian Boson Sampling. While noise in the experiments makes the computation attainable for classical…
Vibrational spectroscopy is a ubiquitous technology that derives the species, constituents, and morphology of an object from its natural vibrations. However, the vibrational spectra of mesoscopic particles - including most biological cells…
Methyl benzoate (MB) is studied as a model compound for the development of new IR pulse schemes with possible applicability to biomolecules. Anharmonic vibrational modes of MB are calculated on different level (MP2, SCS, CCSD(T) with…
Measuring the Hamiltonian of dipolar coupled spin systems is usually a difficult task due to the high complexity of their spectra. Currently, molecules with unknown geometrical structure and low symmetry are extremely tedious or impossible…
We present methods which allow orders of magnitude increase in the number of modes in linear optics experiments by moving from spatial encoding to temporal encoding and using dispersion. This enables significant practical advantages for…
Gaussian Boson sampling (GBS) provides a highly efficient approach to make use of squeezed states from parametric down-conversion to solve a classically hard-to-solve sampling problem. The GBS protocol not only significantly enhances the…
Determining the vibrational structure of a molecule is central to fundamental applications in several areas, from atmospheric science to catalysis, fuel combustion modeling, biochemical imaging, and astrochemistry. However, when significant…