Related papers: Fast, efficient, and accurate dielectric screening…
Quantum phase estimation plays a central role in quantum simulation as it enables the study of spectral properties of many-body quantum systems. Most variants of the phase estimation algorithm require the application of the global unitary…
The numerical cost of variational methods suggests using perturbative approaches to determine the electronic structure of molecular systems. In this work, a sequential construction of effective Hamiltonians drives the definition of…
For conventional superconductors the electron-electron interaction is strongly reduced by retardation effects, making the formation of Cooper pairs possible. In the alkali-doped Fullerides, however, there are no strong retardation effects.…
An approximate method to calculate dielectric response and relaxation functions for water saturated sedimentary rocks is tested for realistic threedimensional pore space images. The test is performed by comparing the prediction from the…
Range-separated density-functional theory is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into…
Simulating large quantum circuits on hardware with limited qubit counts is often attempted through methods like circuit knitting, which typically incur sample costs that grow exponentially with the number of connections cut. In this work,…
The electron-screening acceleration of laboratory fusion reactions at astrophysical energies is an unsolved problem of great importance to astrophysics. That effect is modeled here by considering the fusion of hydrogen-like atoms whose…
The evaluation of electrostatic energy for a set of point charges in a periodic lattice is a computationally expensive part of molecular dynamics simulations (and other applications) because of the long-range nature of the Coulomb…
Quantum-chemical simulations are essential for predicting energies of chemical reactions. Accurately solving the many-body Schr\"odinger equation for reagent and product states of most relevant chemical process is, however, unfeasible.…
The Bethe-Salpeter equation (BSE) is the key equation in many-body perturbation theory based on Green's functions to access response properties. Within the $GW$ approximation to the exchange-correlation kernel, the BSE has been successfully…
Several statistical approaches based on reproducing kernels have been proposed to detect abrupt changes arising in the full distribution of the observations and not only in the mean or variance. Some of these approaches enjoy good…
The prediction of a dielectric breakdown in a high-voltage device is based on criteria that evaluate the electric field along field lines. Therefore it is necessary to efficiently compute the electric field at arbitrary points in space. A…
We construct range-separated double-hybrid schemes which combine coupled-cluster or random-phase approximations with a density functional based on a two-parameter Coulomb-attenuating-method-like decomposition of the electron-electron…
Quantum computing architectures require an accurate and efficient description in terms of many-electron states. Recent implementations include quantum dot arrays, where the ground state of a multi q-bit system can be altered by voltages…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
The random phase approximation (RPA) as formulated as an orbital-dependent, fifth-rung functional within the density functional theory (DFT) framework offers a promising approach for calculating the ground-state energies and the derived…
We present high-precision quantum computing simulations of three-body atoms (He, H$^-$) and molecules (H$_2^+$, HD$^+$), the latter being studied beyond the Born-Oppenheimer approximation. The Non-Iterative Disentangled Unitary Coupled…
We present a hybrid approach for GW/Bethe-Salpeter Equation (BSE) calculations of core excitation spectra, including x-ray absorption (XAS), electron energy loss spectra (EELS), and non-resonant inelastic x-ray scattering (NRIXS). The…
We study the reliability of the constrained random phase approximation (cRPA) method for the calculation of low-energy effective Hamiltonians by considering multi-orbital lattice models with one strongly correlated "target" band and two…
A practical high-accuracy relativistic method of atomic structure calculations for univalent atoms is presented. The method is rooted in the coupled-cluster formalism and includes non-perturbative treatment of single and double excitations…