Related papers: Yambo: an \textit{ab initio} tool for excited stat…
Calculating the physical properties of quantum thermal states is a difficult problem for classical computers, rendering it intractable for most quantum many-body systems. A quantum computer, by contrast, would make many of these…
We present a new, mathematically rigorous, method suitable for bound state and scattering processes calculations for various three atomic or molecular systems where the underlying forces are of a hard-core nature. We employed this method to…
The oscillator representation method is presented and used to calculate the energy spectra for a superposition of Coulomb and power-law potentials and for Coulomb and Yukawa potentials. The method provides an efficient way to obtain…
The goal of Multi-task Bayesian Optimization (MBO) is to minimize the number of queries required to accurately optimize a target black-box function, given access to offline evaluations of other auxiliary functions. When offline datasets are…
A self-consistent many-body approach is proposed to build a first-principles crystal field theory, where crystal field parameters are calculated ab initio. Many-body theory is used to write the energy of the interacting system as a function…
This paper derives and demonstrates a new, purely density-based ab initio approach for calculation of the energies and properties of many-electron systems. It is based upon the discovery of relationships that govern the "mechanics" of 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…
High throughput screening of materials for technologically relevant areas, like identification of better catalysts, electronic materials, ceramics for high temperature applications and drug discovery, is an emerging topic of research. To…
We investigate in a simple model whether a Jastrow-based approach for a many-body system containing two-body interactions can be exact. By comparison with recent assertions to the contrary, we find that in general the exact wave function is…
We present a first-principles-based multiscale simulation framework for quantitative predictions of the high-energy part of the Ultraviolet Photoelectron Spectroscopy (UPS) spectra of amorphous molecular solids. The approach combines a…
It is shown that under proper conditions in an appropriate coordinate system with a suitable time slicing the Hamiltonian and the Einstein-Hilbert action including all necessary boundary terms can be written on shell in terms of the…
Quantum batteries represent one of the most promising applications of quantum thermodynamics, whose goal is not only to store energy inside small quantum systems but also to potentially leverage genuine quantum effects to outperform…
We present Quantum MASALA, a compact package that implements different electronic structure methods in Python using the plane-wave basis. Within just 8100 lines of pure Python code, we have implemented Density Functional Theory (DFT),…
An arbitrary quantum-optical process (channel) can be completely characterized by probing it with coherent states using the recently developed coherent-state quantum process tomography (QPT) [Lobino et al., Science 322, 563 (2008)]. In…
We calculate energies and hyperfine structure constants A and B for low-lying levels of $^{173}$Yb. The latter is treated as a two-electron atom. To account for valence-valence correlations the configuration interaction method is used.…
Charge-transfer excited states are highly relevant for applications in molecular electronics. However, the accurate calculation of these states in large systems is challenging since wave function methods are prohibitively expensive,…
Determining the energy levels of a quantum system is a significant task, for instance, to analyze reaction rates in drug discovery and catalysis or characterize the compatibility of materials. In this paper we exploit quantum metrology, the…
We investigate three-boson recombination of equal mass systems as function of (negative) scattering length, mass, finite energy, and finite temperature. An optical model with an imaginary potential at short distance reproduces experimental…
Extracting the Hamiltonian of interacting quantum-information processing systems is a keystone problem in the realization of complex phenomena and large-scale quantum computers. The remarkable growth of the field increasingly requires…
We report an efficient quantum algorithm for estimating the local density of states (LDOS) on a quantum computer. The LDOS describes the redistribution of energy levels of a quantum system under the influence of a perturbation. Sometimes…