Related papers: Many-body post-processing of density functional ca…
We present a hybrid classical/quantum algorithm for efficiently solving the eigenvalue problem of many-particle Hamiltonians on quantum computers with limited resources by splitting the workload between classical and quantum processors.…
Variational quantum algorithms have been widely demonstrated in both experimental and theoretical contexts to have extensive applications in quantum simulation, optimization, and machine learning. However, the exponential growth in the…
Multideterminant calculations have been performed on model systems to emphasize the role of many-body effects in the general description of charge quantization experiments. We show numerically and derive analytically that a closed-shell…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
We present an efficient post-processing method for calculating the electronic structure of nanosystems based on the divide-and-conquer approach to density functional theory (DC-DFT), in which a system is divided into subsystems whose…
We report the first results for the computation of relativistic effects in quantum many-body systems using quantum annealers. An average accuracy of 98.9% in the fine structure splitting of boron-like ions with respect to experiments has…
Over the last decade, researchers have been working to improve a crucial aspect of quantum computing to predict Hamiltonian energy of solids. Quantum algorithms such as Variational Quantum Eigensolver (VQE) and Variational Quantum Deflation…
The quantum many-body problem can be rephrased as a variational determination of the two-body reduced density matrix, subject to a set of N-representability constraints. The mathematical problem has the form of a semidefinite program. We…
Recent advances in analog and digital quantum-simulation platforms have enabled exploration of the spectrum of entanglement Hamiltonians via variational algorithms. In this work we analyze the convergence properties of the variationally…
We develop an efficient and robust approach to Hamiltonian identification for multipartite quantum systems based on the method of compressed sensing. This work demonstrates that with only O(s log(d)) experimental configurations, consisting…
Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is…
A quantitative description of the excited electronic states of point defects and impurities is crucial for understanding materials properties, and possible applications of defects in quantum technologies. This is a considerable challenge…
Most non-relativistic interacting quantum many-body systems, such as atomic and molecular ensembles or materials, are naturally described in terms of continuous-space Hamiltonians. The simulation of their ground-state properties on digital…
We derive a multiconfigurational time-dependent Hartree theory for systems with particle conversion. In such systems particles of one kind can convert to another kind and the total number of particles varies in time. The theory thus extends…
In order for methods combining ab initio density-functional theory and many-body techniques to become routinely used, a flexible, fast, and easy-to-use implementation is crucial. We present an implementation of a general charge…
We develop an algebraic approach for finding the eigenfunctions of a large class of few and many-body Hamiltonians, in one and higher dimensions, having linear spectra. The method presented enables one to exactly map these interacting…
The dominantly orbital state method allows a semiclassical description of quantum systems. At the origin, it was developed for two-body relativistic systems. Here, the method is extended to treat two-body Hamiltonians and systems with three…
Quantum computers can be used to address molecular structure, materials science and condensed matter physics problems, which currently stretch the limits of existing high-performance computing resources. Finding exact numerical solutions to…
In this paper we present an approach aimed at performing many-body calculations of Born-effective charges of crystalline insulators, by including the electron-correlation effects. The scheme is implemented entirely in the real space, using…
Variational representations of quantum states abound and have successfully been used to guess ground-state properties of quantum many-body systems. Some are based on partial physical insight (Jastrow, Gutzwiller projected, and fractional…