Related papers: Ab Initio Many Body Quantum Embedding and Local Co…
The iterative qubit coupled cluster (iQCC) method is a systematic variational approach to solve the electronic structure problem on universal quantum computers. It is able to use arbitrarily shallow quantum circuits at expense of iterative…
We demonstrate the accuracy of ground-state energies of the transcorrelated Hamiltonian, employing sophisticated Jastrow factors obtained from variational Monte Carlo, together with the coupled cluster and distinguishable cluster methods at…
The methods of quantum chemistry and solid state theory to solve the many-body problem are reviewed. We start with the definitions of reduced density matrices, their properties (contraction sum rules, spectral resolutions, cumulant…
In this study, we utilize the many-body expansion (MBE) framework to decompose electronic structures into fragments by incrementing the virtual orbitals. Our work aims to accurately solve the ground and excited state energies of each…
Intramolecular symmetry-adapted perturbation theory (ISAPT) is a method to compute and decompose the noncovalent interaction energy between two molecular fragments A and B connected via a linker C. The existing ISAPT algorithm displays…
A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X$^-$, X = F-At) in water. This approach is based on electronic structure calculations combining the relativistic…
We introduce a novel coupled-channels method for elastic three-body scattering in systems of identical bosonic alkali-metal atoms. The approach relies on the numerically exact two-body off-the-energy-shell transition matrix, constructed…
The characterization of quantum correlations in many-body systems is instrumental to understanding the nature of emergent phenomena in quantum materials. The correlation entropy serves as a key metric for assessing the complexity of a…
A mixture of solvent particles with short-range, directional interactions and solute particles with short-range, isotropic interactions that can bond multiple times is of fundamental interest in understanding liquids and colloidal mixtures.…
We present the results of numerical studies for selected materials with strongly correlated electrons using a combination of the local-density approximation and dynamical mean-field theory (DMFT). For the solution of the DMFT equations a…
We describe a general methods to localize any sort of k-separability and therefore also the corresponding partial entanglement in genuinely multipartite mixed quantum states. Our methods are based exclusively on the known twopartite methods…
We present and analyze results of the relativistic coupled-cluster calculation of energies, hyperfine constants, and dipole matrix elements for the $2s$, $2p_{1/2}$, and $2p_{3/2}$ states of Li atom. The calculations are complete through…
Symmetry-resolved entanglement entropy provides a powerful framework for probing the internal structure of quantum many-body states by decomposing entanglement into contributions from distinct symmetry sectors. In this work, we apply matrix…
We demonstrate the use of the Variational Quantum Eigensolver (VQE) to simulate solid state crystalline materials. We adapt the Unitary Coupled Cluster ansatz to periodic boundary conditions in real space and momentum space representations…
We propose a new many-body method based on the correlation functions, in which the multiple products of the correlation functions are expanded into the many-body diagrams using the cluster expansion method and every diagram is independently…
We numerically investigate the effect of coupling a two-dimensional many-body localized system to a finite heat bath, using shallow quantum circuits as a variational ansatz. Specifically, we simulate optical lattice experiments with two…
The present work demonstrates a robust protocol for probing localized electronic structure in condensed-phase systems, operating in terms of a recently proposed theory for decomposing the results of Kohn-Sham density functional theory in a…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
We analyze a method for preparing low-entropy many-body states in isolated quantum optical systems of atoms, ions and molecules. Our approach is based upon shifting entropy between different regions of a system by spatially modulating the…
We extend the coupled-cluster method to correlated quantum dynamics of both closed and open systems at finite temperatures using the thermo-field formalism. The approach expresses the time-dependent density matrix in an exponential ansatz…