Related papers: Time dependent Vibrational Electronic Coupled Clus…
A time-dependent equation of motion coupled cluster singles and doubles (TD-EOM-CCSD) method is implemented, which uses a reduced basis calculated with the asymmetric band Lanczos algorithm. The approach is used to study weak-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…
Multi-molecular excited states accompanied by an intra- and inter-molecular geometric relaxation are commonly encountered in optical and electrooptical studies and applications of organic semiconductors as, for example excimers or charge…
We propose Variational Heteroscedastic Volatility Model (VHVM) -- an end-to-end neural network architecture capable of modelling heteroscedastic behaviour in multivariate financial time series. VHVM leverages recent advances in several…
Modeling linear absorption spectra of solvated chromophores is highly challenging as contributions are present both from coupling of the electronic states to nuclear vibrations and solute-solvent interactions. In systems where excited…
A combined approach that uses the vibrational self-consistent field (VSCF) and vibrational configuration interaction (VCI) method together with the semiclassical instanton theory was developed to study vibrational tunneling spectra of…
Multi-dimensional spectroscopy represents a particularly insightful tool for investigating the interplay of nuclear and electronic dynamics, which plays an important role in a number of photophysical processes and photochemical reactions.…
The primary steps of photosynthesis rely on the generation, transport, and trapping of excitons in pigment-protein complexes (PPCs). Generically, PPCs possess highly structured vibrational spectra, combining many discrete intra-pigment…
The Empirical Valence Bond (EVB) method offers a suitable framework to obtain reactive potentials through the coupling of non-reactive force fields. However, most of the implemented functional forms for the coupling terms depend on complex…
This paper presents a systematic approach to nonlinear state-feedback control design that has three main advantages: (i) it ensures exponential stability and $ \mathcal{L}_2 $-gain performance with respect to a user-defined set of reference…
An overview of theories related to vibrational energy relaxation (VER) in proteins is presented. VER of a selected mode in cytochrome c is studied using two theoretical approaches. One is the equilibrium simulation approach with quantum…
We propose a new variational Monte Carlo (VMC) method with an energy variance extrapolation for large-scale shell-model calculations. This variational Monte Carlo is a stochastic optimization method with a projected correlated condensed…
Despite the remarkable progress in emerging solar cell technologies such as hybrid organic-inorganic perovskites, there are still significant limitations related to the stability of the devices and their non-ideal electrical behavior under…
As a phase space language for quantum mechanics, the Wigner function approach bears a close analogy to classical mechanics and has been drawing growing attention, especially in simulating quantum many-body systems. However, deterministic…
Coherent virtual absorption refers to time-limited storage of optical energy in lossless configurations due to excitation of a complex zero frequency through proper temporal engineering of the incident wave. Given the dynamics underlying…
We report a time-dependent density functional based tight-binding (TD-DFTB) scheme for the calculation of UV/Vis spectra, explicitly taking into account the excitation of nuclear vibrations via the adiabatic Hessian Franck-Condon (AH|FC)…
The dynamics of time-dependent coupled oscillator model for the charged particle motion subjected to a time-dependent external magnetic field is investigated. We used canonical transformation approach for the classical treatment of the…
The VB-QMC method is presented in this chapter. It consists of using in quantum Monte Carlo (QMC) approaches with a wave function expressed as a usually short expansion of classical Valence-Bond (VB) structures supplemented by a Jastrow…
Soft nanosystems are electronic nanodevices, such as suspended carbon nanotubes or molecular junctions, whose transport properties are modulated by soft internal degrees of freedom, for example slow vibrational modes. In this review,…
Vibrational heat-bath configuration interaction (VHCI) -- a selected configuration interaction technique for vibrational structure theory -- has recently been developed in two independent works [J. Chem. Phys. 154, 074104 (2021); Mol. Phys.…