Related papers: Excitons in solids from periodic equation-of-motio…
We describe the implementation details of periodic local coupled-cluster theory with single and double excitations (CCSD) and perturbative triple excitations [CCSD(T)] using local natural orbitals (LNOs) and $k$-point symmetry. We discuss…
We have investigated the electronic excitations in bulk 2H-MoS2 using electron energy-loss spectroscopy. The electron energy-loss spectra in the {\Gamma}M and {\Gamma}K directions were measured for various momentum transfer values. The…
We present a theory of bilayer two-dimensional electron systems that host a spatially indirect exciton condensate when in thermal equilibrium. Equilibrium bilayer exciton condensates (BXCs) are expected to form when two nearby semiconductor…
Symmetric electron-hole bilayer systems have been studied at zero temperature using the diffusion quantum Monte Carlo method. A flexible trial wave function is used that can describe fluid, excitonic and biexcitonic phases. We calculate…
In this theoretical study, we explore F\"orster resonant energy transfer of a single exciton within a two-dimensional array of self-assembled quantum dots arranged randomly on a circular mesa. Employing the stochastic simulation method, we…
An implementation of the coupled-cluster single- and double excitations (CCSD) method on two-dimensional quantum dots is presented. Advantages and limitations are studied through comparison with other high accuracy approaches for two to…
The impact of residual electron correlation beyond the equation-of-motion coupled-cluster singles and doubles approximation (EOM-CCSD) on positions and widths of electronic resonances is investigated. To establish a method that accomplishes…
We solve the Schr\"{o}dinger equation for two electrons plus one hole by writing it in the electron-exciton basis. The main advantage of this basis is to eliminate the exciton contribution from the trion energy in a natural way. The…
The accurate description of nuclear quantum effects, such as zero-point energy, is important for modeling a wide range of chemical and biological processes. Within the nuclear-electronic orbital (NEO) approach, such effects are incorporated…
In this work, we revisited the idea of using the coupled-cluster ground state formalism to target excited states. Our main focus was targeting doubly excited states and double core hole states. Typical equation-of-motion (EOM) approaches…
The double ionization potential (DIP) equation-of-motion (EOM) coupled-cluster (CC) method with a full treatment of 4-hole-2-particle (4$h$-2$p$) correlations and triply excited clusters, abbreviated as DIP-EOMCCSDT(4$h$-2$p$), and its…
We investigate the convergence of coupled-cluster correlation energies and related quantities with respect to the employed basis set size for the uniform electron gas to gain a better understanding of the basis set incompleteness error. To…
We report the implementation of equation-of-motion coupled-cluster (EOMCC) method in the four-component relativistic framework with the spherical atomic potential to generate the excited states from a closed-shell atomic configuration. This…
We have developed a mean-field model to describe the dynamics of a non-equilibrium Bose-Einstein condensate of exciton-polaritons in a semiconductor microcavity. The spectrum of elementary excitations around the stationary state is…
We present an efficient implementation of coupled-cluster Green's function (CCGF) method for simulating photoemission spectra of periodic systems. We formulate the periodic CCGF approach with Brillouin zone sampling in Gaussian basis at the…
A novel implementation of the coupled-cluster singles and doubles (CCSD) approach is presented that is specifically tailored for the treatment of large, symmetric systems. It fully exploits Abelian point-group symmetry and the use of the…
Wavefunctions restricted to electron pair states are promising models for strongly-correlated systems. Specifically, the pair Coupled Cluster Doubles (pCCD) ansatz allows us to accurately describe bond dissociation processes and…
Excitons, Coulomb-bound electron-hole pairs, play a fundamental role in both optical excitation and correlated phenomena in solids. When an exciton interacts with other quasi-particles, few- and many-body excited states, such as trions,…
We experimentally investigated for the first time the lowest four band structure of Cd Se nanoplatelets at the r point of Brillouin zone [heavy-hole (hh), light-hole (lh) and two spin-orbital bands] and its modification due to the changing…
The exciton dispersion is examined in the case of four selected prototypical molecular solids: pentacene,tetracene,picene,chrysene. The model parameters are determined by fitting to experimental data obtained by inelastic electron…