Related papers: Excited State TBA for the $\phi_{2,1}$ perturbed $…
Employing the maximum entropy method we extract the spectral functions from meson correlators at four lattice spacings in quenched QCD with the Wilson quark action. We confirm that the masses and decay constants, obtained from the position…
Starting from the integral representation of the three-dimensional Coulomb transition matrix elaborated by us formerly with the use of specific symmetry of the interaction in a four-dimensional Euclidean space introduced by Fock, the…
Many-body Green's functions theory within the GW approximation and the Bethe-Salpeter Equation (BSE) is implemented in the open-source VOTCA-XTP software, aiming at the calculation of electronically excited states in complex molecular…
A combination of classical molecular dynamics (MM/MD) and quantum chemical calculations based on the density functional theory (DFT) was performed to describe conformational properties of diphenylethyne (DPE), methylated-DPE and poly para…
In this paper we study the scaling of the correction of the Renyi entropy of the excited states in systems described, in the continuum limit, by a conformal field theory (CFT). These corrections scale as $L^{-\frac{2\Delta}{n}}$, where $L$…
We employ a generalized variational principle to improve the stability, reliability, and precision of fully excited-state-specific complete active space self-consistent field theory. Compared to previous approaches that similarly seek to…
We show that by means of connected-graph expansions one can effectively generate exact high-order series expansions which are informative of low-lying excited states for quantum many-body systems defined on a lattice. In particular, the…
The issue of the number, nature and sequence of phase transitions in the fully frustrated XY (FFXY) model is a highly non trivial one due to the complex interplay between its continuous and discrete degrees of freedom. In this contribution…
Excited states of the of the double-stranded DNA model (A)$_{12}\cdot$(T)_{12} were calculated in the framework of the exciton theory. The off-diagonal elements of the exciton matrix were calculated using the transition densities and ideal…
We employ a field-theoretical approach to analyze the Bose-Hubbard model on a lattice, with a focus on the low-energy properties across the Mott insulator (MI) to superfluid (SF) transition. Prior approaches approximated the partition…
We investigate the energy spectrum of systems of two, three and four spin-1/2 fermions with short range attractive interactions both exactly, and within the scattering length approximation. The formation of molecular bound states and the…
Recent work from our research group has demonstrated that symmetry-projected Hartree--Fock (HF) methods provide a compact representation of molecular ground state wavefunctions based on a superposition of non-orthogonal Slater determinants.…
Following a suggestion given in Nucl. Phys. B 300 (1988)611,we show how the U(1)*Z_{2} symmetry of the fully frustrated XY (FFXY) model on a square lattice can be accounted for in the framework of the m-reduction procedure developed for a…
Energies of np (n=6-9), ns (n=7-9), nd (n=6-8), and nf (n=5-6) states in Tl I and Pb II are obtained using relativistic many-body perturbation theory. Reduced matrix elements, oscillator strengths, transition rates, and lifetimes are…
Quantum algorithms for estimating the ground state energy of a quantum system often operate by preparing a classically accessible quantum state and then applying quantum phase estimation. Whether this approach yields quantum advantage…
Extracting information about a system's metastable ground state energy employing functional methods usually hinges on utilizing the late-time behavior of the Euclidean propagator, practically impeding the possibility of determining decay…
Quantum Monte Carlo (QMC) is a stochastic method which has been particularly successful for ground-state electronic structure calculations but mostly unexplored for the computation of excited-state energies. Here, we show that, within a…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
Many recent applications of time-dependent density functional theory begin in an initially excited state, and propagate it using an adiabatic approximation for the exchange-correlation potential. This however inserts the excited-state…
Photoactive iridium complexes are of broad interest due to their applications ranging from lighting to photocatalysis. However, the excited state property prediction of these complexes challenges ab initio methods such as time-dependent…