Related papers: Excited states by coupling Piris natural orbital f…
We investigate the interaction of ground and excited states of a silver atom with noble gases (NG), including helium. Born-Oppenheimer potential energy curves are calculated with quantum chemistry methods and spin-orbit effects in the…
In this study, we reexamine a recent optimal control simulation targeting the preparation of a superposition of two excited electronic states in the UV range in a complex molecular system. We revisit this control from the perspective of…
We report on accurate variational calculations of the Born-Oppenheimer potential for excited states of the hydrogen molecule with $\Pi$, $\Delta$, and $\Phi$ symmetries. The obtained potential energy curves reach the relative precision of…
We derive the exact reduced density matrix for the electrons in an analytically solvable electron-phonon model. Here, the electrons are described as a Luttinger liquid that is coupled to Einstein phonons. We further derive analytical…
We present a computationally efficient framework for predicting the excited-state properties of thermally activated delayed fluorescence (TADF) emitters, integrating extended tight-binding (\xtb), simplified Tamm-Dancoff approximation…
The ground state of an homogeneous electron gas is a paradigmatic state that has been used to model and predict the electronic structure of matter at equilibrium for nearly a century. For half a century, it has been successfully used to…
In this paper, we investigate the second and third pseudo R\'enyi entanglement entropies (PREE) for a locally excited state $| \psi \rangle $ and its time evolution $| \phi \rangle = e^{- i H t} | \psi \rangle$ in a two-dimensional…
Eigenvector continuation (EC) has recently attracted a lot attention in nuclear structure and reactions as a variational resummation tool for many-body expansions. While previous applications focused on ground-state energies, excited states…
Large-scale calculations of the E1 strength are performed within the random phase approximation (RPA) based on the relativistic point-coupling mean field approach in order to derive the radiative neutron capture cross sections for all…
Intense few-to-sub-femtosecond soft x-ray pulses can produce neutral, two-site excited double-core-hole states by promoting two core electrons to the same unoccupied molecular orbital. We theoretically investigate double nitrogen K-edge…
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…
We discuss an expansion of the detection probabilities of biphoton states in terms of increasing orders of the joint spectral amplitude. The expansion enables efficient time- or frequency-resolved numerical simulations involving quantum…
We propose a relaxation time approximation for the description of the dynamics of strongly excited fermion systems. Our approach is based on time-dependent density functional theory at the level of the local density approximation. This…
We propose a state-averaged orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for use on near-term quantum computers. Instead of parameterizing the orbital rotation operator in…
The observation of neutron star mergers with gravitational waves (GWs) has provided a new method to constrain the dense-matter equation of state (EOS) and to better understand its nuclear physics. However, inferring nuclear microphysics…
We study the entanglement R\'{e}nyi $\alpha$-entropy (ER$\alpha $E) as the measure of entanglement. Instead of a single quantity in standard entanglement quantification for a quantum state by using the von Neumann entropy for the…
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…
178m2-Hf is an extremely interesting isomeric state due to its potential energy capacity level. One possible way to obtain it is by irradiation of a nat-Ta sample with a high-current proton accelerator. Up to now, there was no information…
We report a leading-order calculation of radiative ${}^{7}\mathrm{Li}$ neutron captures to both the ground and first excited state of ${}^{8}\mathrm{Li}$ in the framework of a low-energy effective field theory (Halo-EFT). Each of the…
In the environment of a hot plasma, as achieved in stellar explosions, capture and photodisintegration reactions proceeding on excited states in the nucleus can considerably contribute to the astrophysical reaction rate. Such reaction rates…