Related papers: Quantum Algorithms to Determine Spin-Resolved Exch…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
Warm dense matter is a highly active research area both at the frontier and interface of material science and plasma physics. We assess the performance of commonly used exchange-correlation (XC) approximation (LDA, PBE, PBEsol, and AM05) in…
We propose a method for computing space-resolved correlation properties of the two-dimensional Hubbard model within a quantum-classical embedding strategy that uses a Noisy, Intermediate Scale Quantum (NISQ) computer to solve the embedded…
A numerically implementable Multi-scale Many-Body approach to strongly correlated electron systems is introduced. An extension to quantum cluster methods, it approximates correlations on any given length-scale commensurate with the strength…
We present a multi-reference configuration mixing scheme for describing ground and excited states, with well defined spin and space group symmetry quantum numbers, of the one-dimensional Hubbard model with nearest-neighbor hopping and…
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…
The effective lattice models in strongly correlated electron systems are \emph{derived} in particular for the cuprate superconductors, that incorporate the quantum fluctuations of the spin Berry's phase and the antiferromagnetic…
In this work, we extend the source-free (SF) exchange correlation (XC) functional developed by Sangeeta Sharma and co-workers to plane-wave density functional theory (DFT) based on the projector augmented wave (PAW) method. This constraint…
We investigate the use of programmable optical lattices for quantum simulation of Hubbard models, determining analytic expressions for the hopping and Hubbard U, finding that they are suitable for emulating strongly correlated systems with…
An extension of the Variational Quantum Eigensolver (VQE) method is presented where a quantum computer generates an accurate exchange-correlation potential for a Density Functional Theory (DFT) simulation on classical hardware. The method…
Computing many-body ground state energies and resolving electronic structure calculations are fundamental problems for fields such as quantum chemistry or condensed matter. Several quantum computing algorithms that address these problems…
Quantifying multipartite entanglement in quantum many-body systems and hybrid quantum computing architectures is a fundamental yet challenging task. In recent years, thermodynamic quantities such as the maximum extractable work from an…
We introduce techniques for analysing the structure of quantum states of many-body localized (MBL) spin chains by identifying correlation clusters from pairwise correlations. These techniques proceed by interpreting pairwise correlations in…
In the first part of our theoretical study of correlated atomic wires on substrates, we introduced lattice models for a one-dimensional quantum wire on a three-dimensional substrate and their approximation by quasi-one-dimensional effective…
The reconstruction of the exchange-correlation potential from accurate ab initio electron densities can provide insights into the limitations of the currently available approximate functionals and provide guidance for devising improved…
Entanglement and its propagation are central to understanding a multitude of physical properties of quantum systems. Notably, within closed quantum many-body systems, entanglement is believed to yield emergent thermodynamic behavior.…
The solution of complex many-body lattice models can often be found by defining an energy functional of the relevant density of the problem. For instance, in the case of the Hubbard model the spin-resolved site occupation is enough to…
The conventional approaches to the inverse density functional theory problem typically assume non-degeneracy of the Kohn-Sham (KS) eigenvalues, greatly hindering their use in open-shell systems. We present a generalization of the inverse…
The accurate computational determination of chemical, materials, biological, and atmospheric properties has critical impact on a wide range of health and environmental problems, but is deeply limited by the computational scaling of…
Simulating physical systems with variational quantum algorithms is a well-studied approach, but it is challenging to implement in current devices due to demands in qubit number and circuit depth. We show how limited knowledge of the system,…