Related papers: Excited-state Forces within a First-principles Gre…
We investigate the excited stationary states of Bose-Einstein condensates trapped in harmonic potentials. We derive simple analytical approximations of the first few eigenstates of the associated time-independent one-dimensional…
We present a method for finding individual excited states' energy stationary points in complete active space self-consistent field theory that is compatible with standard optimization methods and highly effective at overcoming difficulties…
The Gamma Factory (GF) initiative aims at the construction of a unique experimental tool exploiting resonant interaction of light with ultra-relativistic partially stripped ions (PSI) stored in circular accelerators at CERN. Resonant…
Open-shell systems such as magnetic molecules or defects with a triplet ground state are challenging to describe in electronic structure methods, but are of great interest for quantum information applications. We demonstrate a spin-flip…
Excitonic effects in optical spectra and electron-hole pair excitations are described by solutions of the Bethe-Salpeter equation (BSE) that accounts for the Coulomb interaction of excited electron-hole pairs. Although for the computation…
The quantum mechanical expression relating two commuting operators is reformulated such that the power method (also called method of moments) for iteratively calculating eigenvalues and eigenvectors becomes applicable. The new iterative…
A general expression is obtained for the matrix element of an m-body operator between coherent states constructed from multiple orthogonal coherent boson species. This allows the coherent state formalism to be applied to states possessing…
Bilodeau and Haugan [1], using Infrared laser photodetachment spectroscopy, measured the binding energies (BEs) of the ground state (4Fe9/2) and the excited state (4Fe7/2) of the Os^- ion to be 1.07780(12) eV and 0.553(3) eV, respectively.…
The potential of mean-field decomposition techniques in interpreting electronic transitions in molecules is explored, particularly, the usefulness of these for offering computational signatures of different classes of such excitations. When…
We present a straightforward and computationally cheap method to obtain the phonon-assisted photocurrent in large-scale devices from first-principles transport calculations. The photocurrent is calculated using nonequilibrium Green's…
We present updated preliminary results for the nucleon electromagnetic form factors for non-perturbatively $\mathcal{O}(a)$ improved Wilson fermions in $N_f=2$ QCD measured on the CLS ensembles. The use of the summed operator insertion…
The Bethe-Salpeter equation (BSE) formalism is steadily asserting itself as a new efficient and accurate tool in the ensemble of computational methods available to chemists in order to predict optical excitations in molecular systems. In…
Ionization, excitation, and de-excitation to the ground state is studied theoretically for the first excited singlet state B $^1\Sigma_u^+$ of H$_2$ exposed to intense laser fields with photon energies in between about 3 eV and 13 eV. A…
We present a first principles strategy for developing state-specific density functional approximations for excited states. We first clarify why approaches based on conventional ground state approximations miss density-driven correlations,…
We develop a time dependent second order Green's function theory (GF2) for calculating neutral excited states in molecules. The equation of motion for the lesser Green's function (GF) is derived within the adiabatic approximation to the…
Finite temperature Green's function technique is used to calculate the energies and damping rates of elementary excitations of the homogeneous, dilute, spin-1 Bose gases below the Bose-Einstein condensation temperature both in the density…
We describe our dynamical simulations of the excited states of the carotenoid, neurosporene, following its photoexcitation into the 'bright' (nominally $1^1B_u^+$) state. We employ the adaptive tDMRG method on the UV model of…
The Pariser-Parr-Pople model of pi-conjugated electrons is solved by the density matrix renormalization group method for the light emitting polymer, poly(para-phenylene vinylene). The energies of the primary excited states are calculated.…
Functionals that have local minima at the excited states of a non degenerate Hamiltonian are presented. Then, improved mutually orthogonal approximants of the ground and the first excited state are reported.
We compute the spectrum of excited nucleons using the anisotropic Wilson lattice with two flavors of dynamical fermions. Using optimized sets of operators which transform irreducibly under the octahedral group, matrices of correlation…