Related papers: Many-body post-processing of density functional ca…

A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…

Adiabatic quantum computing enables the preparation of many-body ground states. This is key for applications in chemistry, materials science, and beyond. Realisation poses major experimental challenges: Direct analog implementation requires…

Variational quantum algorithms (VQA) are considered as some of the most promising methods to determine the properties of complex strongly correlated quantum many-body systems, especially from the perspective of devices available in the near…

The construction of the Hamiltonian matrix \textbf{H} is an essential, yet computationally expensive step in \textit{ab-initio} device simulations based on density-functional theory (DFT). In homogeneous structures, the fact that a unit…

A general quantum many-body theory in configuration space is developed by extending the traditional coupled cluter method (CCM) to a variational formalism. Two independent sets of distribution functions are introduced to evaluate the…

A variational solution procedure is reported for the many-particle no-pair Dirac-Coulomb-Breit Hamiltonian aiming at a parts-per-billion (ppb) convergence of the atomic and molecular energies, described within the fixed nuclei…

The partition function and free energy of a quantum many-body system determine its physical properties in thermal equilibrium. Here we study the computational complexity of approximating these quantities for $n$-qubit local Hamiltonians.…

Variational quantum eigensolver (VQE) is an appealing candidate for the application of near-term quantum computers. A technique introduced in [Higgot et al., Quantum 3, 156 (2019)], which is named variational quantum deflation (VQD), has…

While many studies point towards the existence of many-body localization (MBL) in one dimension, the fate of higher-dimensional strongly disordered systems is a topic of current debate. The latest experiments as well as several recent…

Solving interacting multi-particle systems is a central challenge in quantum chemistry and condensed matter physics. In this work, we investigate the computation of ground states and ground-state energies for the He-H+ and H2O molecules…

The quantum dynamics away from equilibrium is of fundamental interest for interacting many-body systems. In this letter, we study tilted many-body systems using the effective Hamiltonian derived from the microscopic description. We first…

Quantum simulation provides a powerful route for exploring many-body phenomena beyond the capabilities of classical computation. Existing approaches typically proceed in the forward direction: a model Hamiltonian is specified, implemented…

We present a computational approach for electronically correlated metallic surfaces and interfaces, which combines Density Functional and Dynamical Mean Field Theory using a multi-orbital perturbative solver for the many-body problem. Our…

Quantum chemistry is one of the most promising near-term applications of quantum computers. Quantum algorithms such as variational quantum eigen solver (VQE) and variational quantum deflation (VQD) algorithms have been mainly applied for…

Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…

We systematically study inhomogeneous Hamiltonians in two-dimensional conformal field theories within the framework of the AdS/CFT correspondence by relating them to two-dimensional curved backgrounds. We propose a classification of…

This work reviews recent advances in the analytical treatment of the continuum spectrum of correlated few-body non-relativistic Coulomb systems. The exactly solvable two-body problem serves as an introduction to the non-separable…

We develop a workflow to use current quantum computing hardware for solving quantum many-body problems, using the example of the fermionic Hubbard model. Concretely, we study a four-site Hubbard ring that exhibits a transition from a…

Transition metal doping is commonly used for altering the properties of solid-state materials to suit applications in science and technology. Partially filled $d$-shells of transition metal atoms lead to electronic states with diverse…

Ab initio calculation of the electronic properties of materials is a major challenge for solid state theory. Whereas the experience of forty years has proven density functional theory (DFT) in a suitable, e.g. local approximation (LDA) to…