Related papers: Excited States from Quasiparticle Hamiltonian Base…
Electronic excitations and optical spectra of $CdF_{2}$ are calculated up to ultraviolet employing state-of-the-art techniques based on density functional theory and many-body perturbation theory. The GW scheme proposed by Hedin has been…
Early work extending the Kohn-Sham theory to excited states utilized an ensemble average of the Hamiltonian considered as a functional of the corresponding average density. We propose and develop an alternative that utilizes the matrix…
Local excitations in fractional quantum Hall systems are amongst the most intriguing objects in condensed matter, as they behave like particles of fractional charge and fractional statistics. In order to experimentally reveal these exotic…
We present a high order perturbation approach to quantitatively calculate spectral densities in three distinct steps starting from the model Hamiltonian and the observables of interest. The approach is based on the perturbative continuous…
We show that the entanglement entropy of single quasiparticle excitations of one dimensional systems exceeds the ground state entanglement entropy for log(2), if the correlation length of the system is finite. For quadratic fermion systems…
A recent work [arXiv:2401.04685] has merged $N$-centered ensembles of neutral and charged electronic ground states with ensembles of neutral ground and excited states, thus providing a general and in-principle exact (so-called extended…
We extend our recently-developed heat-bath configuration interaction (HCI) algorithm, and our semistochastic algorithm for performing multireference perturbation theory, to the calculation of excited-state wavefunctions and energies. We…
The calculation of excited state energies of electronic structure Hamiltonians has many important applications, such as the calculation of optical spectra and reaction rates. While low-depth quantum algorithms, such as the variational…
We propose a momentum-space based variational quantum eigensolver (VQE) framework for simulating quasiparticle excitations in interacting quantum many-body systems on near-term quantum devices. Leveraging translational invariance and other…
A method for calculating the occupation probability of the number of harmonic oscillator (HO) quanta is developed for a precise few-body wave function obtained in a correlated Gaussian basis. The probability distributions of two- to…
We analyze particular two-photon processes as possible means to explore electronic quadrupole states in free small deformed atomic clusters. The analysis is done in the time-dependent local density approximation (TDLDA). It is shown that…
We present a density difference based analysis for a range of orbital--dependent Kohn--Sham functionals. Results for atoms, some members of the neon isoelectronic series and small molecules are reported and compared with ab initio…
We report the derivation and implementation of orbital optimization algorithms for the active space decomposition (ASD) model, which are extensions of complete active space self-consistent field (CASSCF) and its occupation-restricted…
We propose a framework to construct the ground-state energy and density matrix of an N-electron system by solving selfconsistently a set of single-particle equations. The method can be viewed as a non-trivial extension of the Kohn-Sham…
We introduce a formalism to describe fractional charging of a molecule due to interactions with its environment. The interactions which induce fractional charging are contained in the Hamiltonian of the full system (molecule and…
Using exact numerical techniques we investigate the nature of excitonic (electron-hole) bound states and the development of exciton coherence in the one-dimensional half-filled extended Falicov-Kimball model. The ground-state phase diagram…
We discuss an efficient scheme for obtaining spin-polarized quasi-particle excitation energies within the general framework of the density functional theory (DFT). Our approach is to correct the DFT eigenvalues via the electrostatic energy…
We present ab initio calculations of the quasiparticle decay times in a Buckminsterfullerene based on the many-body perturbation theory. A particularly lucid representation arises when the broadening of the quasiparticle states is plotted…
Excited electronic states of molecules and solids play a fundamental role in fields such as catalysis and electronics. In electronic structure calculations, excited states typically correspond to saddle points on the surface described by…
We show the model wavefunctions for the neutral collective modes in fractional quantum Hall (FQH) states have simple analytic forms obtained from judicially reducing the powers of selected pairs in the ground state Jastrow factor. This…