Related papers: Quantum Algorithms to Determine Spin-Resolved Exch…
Highly excited states of quantum many-body systems are central objects in the study of quantum dynamics and thermalization that challenge classical computational methods due to their volume-law entanglement content. In this work, we explore…
As part of a project to obtain better optical response functions for nano materials and other systems with strong excitonic effects we here calculate the exchange-correlation (XC) potential of density-functional theory (DFT) at a level of…
This study introduces a systematic approach for analyzing strongly correlated systems by adapting the conventional quantum cluster method to a quantum circuit model. We have developed a more concise formula for calculating the cluster's…
Variational quantum algorithms have emerged as a powerful tool for harnessing the potential of near-term quantum devices to address complex challenges across quantum science and technology. Yet, the robust and scalable quantification of…
Simulating the Hubbard model is of great interest to a wide range of applications within condensed matter physics, however its solution on classical computers remains challenging in dimensions larger than one. The relative simplicity of…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
Kohn-Sham density functional theory (DFT) is the workhorse of quantum chemistry, offering an attractive balance between accuracy and computational cost. Although exact in principle, DFT in practice relies on an approximation to the unknown…
Accurate exchange-correlation (XC) potentials for 3-dimensional systems -- via solution of the \emph{inverse} density functional theory (DFT) problem -- are now available to test the quality of DFT approximations. Herein, the \emph{exact}…
We use Lanczos exact diagonalization to compute the exact exchange-correlation (xc) potential of a Hubbard chain with large binding energy ("the bulk") followed by a chain with zero binding energy ("the vacuum"). Several results of density…
The development of numerical methods capable of simulating realistic materials with strongly correlated electrons, with controllable errors, is a central challenge in quantum many-body physics. Here we describe how a hybrid between…
Quantum simulators offer the potential to utilize the quantum nature of a physical system to study another physical system. In contrast to conventional simulation, which experiences an exponential increase in computational complexity,…
The accurate determination of the electronic structure of strongly correlated materials using first principle methods is of paramount importance in condensed matter physics, computational chemistry, and material science. However, due to the…
The variational quantum eigensolver has been proposed as a low-depth quantum circuit that can be employed to examine strongly correlated systems on today's noisy intermediate-scale quantum computers. We examine details associated with the…
Using an end-to-end differentiable implementation of the Kohn-Sham self-consistent field equations, we obtain an accurate neural network-based exchange and correlation (XC) functional of the electronic density. The functional is optimized…
We propose a nonadiabatic time-dependent spin-density functional theory (TDSDFT) approach for studying the single-electron excited states and the ultrafast response of systems with strong electron correlations. The correlations are…
Electronic structures are fully determined by the exchange-correlation (XC) potential. In this work, we develop a new method to construct reliable XC potentials by properly mixing the exact exchange and the local density approximation…
Hybrid quantum-classical algorithms have been proposed to circumvent noise limitations in quantum computers. Such algorithms delegate only a calculation of the expectation value to the quantum computer. Among them, the Variational Quantum…
We illustrate the scope of Time Dependent Density Functional Theory (TDDFT) for strongly correlated (lattice) models out of equilibrium. Using the exact many body time evolution, we reverse engineer the exact exchange correlation (xc)…
We formulate a rigorous method for calculating a nonadiabatic (frequency-dependent) exchange-correlation (XC) kernel required for correct description of both equilibrium and nonequilibrium properties of strongly correlated systems within…
Variational algorithms for strongly correlated chemical and materials systems are one of the most promising applications of near-term quantum computers. We present an extension to the variational quantum eigensolver that approximates the…