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This chapter gives an introduction to qualitative and quantitative topological analyses of molecular electronic transitions. Among the possibilities for qualitatively describing how the electronic structure of a molecule is reorganized upon…
We discuss the analytic and diagrammatic structure of ionization potential (IP) and electron affinity (EA) equation-of-motion coupled-cluster (EOM-CC) theory, in order to put it on equal footing with the prevalent $GW$ approximation. The…
The interaction of electrons with quantized phonons and photons underlies the ultrafast dynamics of systems ranging from molecules to solids, and it gives rise to a plethora of physical phenomena experimentally accessible using…
The method of analytic continuation is used to find exact integral equations for a selection of finite-volume energy levels for the non-unitary minimal models $M_{2,2N+3}$ perturbed by their $\varphi_{13}$ operators. The N=2 case is studied…
In this paper, we propose a new analytic continuation method to extract real frequency spectral functions from imaginary frequency Green's functions of quantum many-body systems. This method is based on the pole representation of Matsubara…
A numerical method for calculation electronic structure of a nanosystem composed of a pseudoisocyanine (PIC) molecule assembled on a silver nanoparticle is developed. The electronic structure of the silver nanoparticle containing 125 atoms…
We investigate the role of excited states in High-order Harmonic Generation by studying the spectral, spatial and temporal characteristics of the radiation produced near the ionization threshold of argon by few-cycle laser pulses. We show…
Mathematical analysis of the Anderson localization has been facilitated by the use of suitable fractional moments of the Green function. Related methods permit now a readily accessible derivation of a number of physical manifestations of…
The Green's function coupled cluster (GFCC) method is a powerful many-body tool for computing the electronic structure of molecular and periodic systems, especially when electrons of the system are strongly correlated. However, for the GFCC…
We describe how to apply the recursive Green's function method to the computation of electronic transport properties of graphene sheets and nanoribbons in the linear response regime. This method allows for an amenable inclusion of several…
We introduce diagrammatic technique for Hubbard nonequilibrium Green functions (NEGF). The formulation is an extension of equilibrium considerations for strongly correlated lattice models to description of current carrying molecular…
Excited states in $^{14}$O have been investigated both experimentally and theoretically. Experimentally, these states were produced via neutron-knockout reactions with a fast $^{15}$O beam and the invariant-mass technique was employed to…
We present a new approach to calculate excited states with the full configuration interaction quantum Monte Carlo (FCIQMC) method. The approach uses a Gram-Schmidt procedure, instantaneously applied to the stochastically evolving…
We use the density functional method to examine the properties of the nonuniform (two-phase) fluid of two-level atoms, a part of which is excited. Basing on the analysis of the equation of state of a gas of two-level atoms, a part of which…
This paper introduces the $3^{rd}$-order Spectral Representation Method for simulation of non-stationary and non-Gaussian stochastic processes. The proposed method extends the classical $2^{nd}$-order Spectral Representation Method to…
Real-time nonequilibrium Green functions (NEGF) have been very successful to simulate the dynamics of correlated many-particle systems far from equilibrium. However, NEGF simulations are computationally expensive since the effort scales…
The quantum equation-of-motion (qEOM) method with singles and doubles has been suggested to study electronically excited states while it fails to predict the excitation energies dominated by double excitations. In this work, we present an…
A stochastic model is proposed for the acceleration of non-relativistic particles yielding to energy spectra with a shape of a Weibull\textquoteright s function. Such particle distribution is found as the stationary solution of a…
Electronic excited states of molecules are central to many physical and chemical processes, and yet they are typically more difficult to compute than ground states. In this paper we leverage the advantages of quantum computers to develop an…
Density functional calculations of Rydberg excited states up to high energy are carried out for several molecules using an approach where the orbitals are variationally optimized by converging on saddle points on the electronic energy…