Related papers: Optimized effective potentials from the random-pha…
Kappa distributions are widely used in space plasma physics to model velocity distribution functions with heavy tails. Parameter estimation in these distributions is, however, complicated by the fact that the kappa distribution does not…
The reported new algorithm determines the exact exchange potential v_x in a iterative way using energy and orbital shifts (ES, OS) obtained - with finite-difference formulas - from the solutions (occupied orbitals and their energies) of the…
We present a low-scaling algorithm for the random phase approximation (RPA) with \textbf{k}-point sampling in the framework of tensor hypercontraction (THC) for electron repulsion integrals (ERIs). The THC factorization is obtained via a…
The Random Phase Approximation (RPA) is a widely employed post Hartree-Fock or DFT method, capable of capturing van der Waal interactions and other dynamic correlation effects at relatively low costs of $\mathcal O(N^3)$ in time and…
We construct exact Kohn-Sham potentials for the ensemble density-functional theory (EDFT) from the ground and excited states of helium. The exchange-correlation (XC) potential is compared with the quasi-local-density approximation and both…
We calculate the exact Kohn-Sham potential that describes, within time-dependent density-functional theory, the propagation of an electron quasiparticle wavepacket of non-zero crystal momentum added to a ground-state model semiconductor.…
The interplay between coherent and dissipative dynamics required in various control protocols of quantum technology has motivated studies of open-system degeneracies, referred to as exceptional points (EPs). Here, we introduce a scheme for…
The Kohn-Sham equation is a powerful, widely used approach for computation of ground state electronic energies and densities in chemistry, materials science, biology, and nanosciences. In this paper, we study the adaptive finite element…
The accurate description of electron correlation and excitation energies remains a fundamental challenge in quantum chemistry. The particle-particle random phase approximation (ppRPA) has emerged as a promising method for capturing a broad…
Quantum effects like entanglement and coherent amplification can be used to drastically enhance the accuracy of quantum parameter estimation beyond classical limits. However, challenges such as decoherence and time-dependent errors hinder…
Quasi-elastic responses in nuclear matter and in $^{12}$C and $^{40}$Ca nuclei are calculated in ring approximation to investigate the finite size effects on the electromagnetic quasi-elastic responses. A method to simulate these effects in…
The fully self-consistent Random Phase Approximation (RPA) is constructed within the Unitary Correlation Operator Method (UCOM), which describes the dominant interaction-induced short-range central and tensor correlations by a unitary…
A new implementation of the finite amplitude method (FAM) for the solution of the relativistic quasiparticle random-phase approximation (RQRPA) is presented, based on the relativistic Hartree-Bogoliubov (RHB) model for deformed nuclei. The…
We model a Kohn-Sham potential with a discontinuity at integer particle numbers derived from the GLLB approximation of Gritsenko et al. We evaluate the Kohn-Sham gap and the discontinuity to obtain the quasiparticle gap. This allows us to…
Quantum purity amplification (QPA) is the task of coherently transforming $n$ copies of a mixed state into high-fidelity copies of a chosen eigenstate. We solve QPA in the general setting of $n$ input copies, $m$ output copies, arbitrary…
We apply the analytically solvable model of two electrons in two orbitals to diradical molecules, characterized by two unpaired electrons. The effect of the doubly occupied and empty orbitals is taken into account by means of random phase…
While quantum algorithms for simulation exhibit better asymptotic scaling than their classical counterparts, they currently cannot be implemented on real-world devices. Instead, chemists and computer scientists rely on costly classical…
The Quasiparticle Random Phase Approximation equations are solved taking into account the Pauli Principle at the expectation value level, and allowing changes in the mean field occupation numbers to minimize the energy while having the…
We develop a new formulation of the continuum quasiparticle random phase approximation (QRPA) in which the residual interaction is derived directly from the Skyrme energy functional, keeping all the velocity dependent terms of the Skyrme…
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…