Related papers: Quantification of electron correlation for approxi…
The variational and diffusion quantum Monte Carlo methods are used to calculate the correlation energy of the paramagnetic three-dimensional homogeneous electron gas at intermediate to high density. Ground state energies in finite cells are…
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…
We present a method to measure the von Neumann entanglement entropy of ground states of quantum many-body systems which does not require access to the system wave function. The technique is based on a direct thermodynamic study of…
Entanglement entropy is a measure of quantum correlations between separate parts of a many-body system, which plays an important role in many areas of physics. Here we review recent work in which a relation between this quantity and the…
Quantum Monte Carlo (QMC) is an advanced simulation methodology for studies of manybody quantum systems. In this review, we focus on the electronic structure QMC, i.e., methods relevant for systems described by the electron-ion…
The simultaneous treatment of static and dynamical correlations in strongly-correlated electron systems is a critical challenge. In particular, finding a universal scheme for identifying a single-particle orbital basis that minimizes the…
Accurately describing strong electron correlation in complex systems remains a prominent challenge in computational chemistry as near-term quantum algorithms treating total correlation often require prohibitively deep circuits. Here we…
In this paper, we show how the entropy (including the von Neumann entropy obtained by tracing across various sizes of subsystems, the entanglement gap, as well as different degrees of R\'{e}nyi entropy) of the random reduced density…
Entanglement entropy, which is a measure of quantum correlations between separate parts of a many-body system, has emerged recently as a fundamental quantity in broad areas of theoretical physics, from cosmology and field theory to…
The study of quantum and classical correlations between subsystems is fundamental to understanding many-body physics. In quantum information theory, the quantum mutual information, $I(A;B)$, is a measure of correlation between the…
Electronic quantum entanglement between the central chain and the two electrodes in an infinite one-dimensional two-probe device system is studied. The entanglement entropy is calculated employing the nonequilibrium Green's function method…
Quantum mechanical many-electron calculations can predict properties of atoms, molecules and even complex materials. The employed computational methods play a quintessential role in many scientifically and technologically relevant research…
Entanglement is considered a fundamental ingredient for quantum technologies and condensed matter systems are among the good candidates for quantum devices. For bipartite pure states the von Neumann entropy is a proper measure of…
In this perspective, the various measures of electron correlation used in wavefunction theory, density functional theory and quantum information theory are briefly reviewed. We then focus on a more traditional metric based on dominant…
The small magnitude and long-range character of non-covalent interactions pose a significant challenge for computational quantum chemical and electronic-structure methods alike. State-of-the-art coupled cluster (CC) theory and…
We develop a nonequilibrium increment method in quantum Monte Carlo simulations to obtain the R\'enyi entanglement entropy of various quantum many-body systems with high efficiency and precision. To demonstrate its power, we show the…
The last several decades have seen significant advances in the theoretical modeling of materials within the fields of solid-state physics and materials science, but many methods commonly applied to this problem struggle to capture strong…
Entropy measures quantify the amount of information and correlation present in a quantum system. In practice, when the quantum state is unknown and only copies thereof are available, one must resort to the estimation of such entropy…
Calculating the von Neumann entanglement entropy from experimental data is challenging due to its dependence on the complete wavefunction, forcing reliance on approximations such as classical mutual information (MI). We propose a machine…
It has been well established that the Jastrow correlation factor can effectively capture the electron correlation effects, and thus, the efficient optimization of the many-body wave function including the Jastrow correlation factor is of…