Related papers: Quantification of electron correlation for approxi…
We analyze fermionic entanglement and correlation measures in the ground and the low temperature thermal state of the water molecule as a function of the internuclear distance in the context of the full configuration interaction approach.…
Practical measures of electronic decoherence, called distilled purities, that are applicable to many-body systems are introduced. While usual measures of electronic decoherence such as the purity employ the full $N$-particle density matrix…
We present a quantum Monte Carlo method capable of sampling the full density matrix of a many-particle system at finite temperature. This allows arbitrary reduced density matrix elements and expectation values of complicated non-local…
At present, there are many methods of quantum entanglement of particles with an electromagnetic field. Most methods have a low probability of quantum entanglement and not an exact theoretical apparatus based on an approximate solution of…
Properties that are necessarily formulated within pure (symmetric) expectation values are difficult to calculate for projector quantum Monte Carlo approaches, but are critical in order to compute many of the important observable properties…
The exact study of small systems can guide us toward measures for extracting information about many-body physics as we move to more complex systems capable of quantum information processing or quantum analog simulation. We use exact…
Reduced density-matrix functional theory (RDMFT) is a promising alternative approach to the problem of electron correlation. Like standard density functional theory, it contains an unknown exchange-correlation functional, for which several…
In electronic structure calculations, the correlation energy is defined as the difference between the mean field and the exact solution of the non relativistic Schr\"odinger equation. Such an error in the different calculations is not…
Studies of one-body density matrices (ODM) are performed in various correlation methods, such as the Jastrow method, the correlated basis function method, the Green's function method and the generator coordinate method aiming to extract the…
The many-body Coulomb repulsive energy of strictly correlated electrons provides direct information of the exact Hohenberg-Kohn exchange-correlation functional in the strong interaction limit. Until now the treatment of strictly correlated…
A quantum mechanical system of two coupled rotors (particles constrained to move on a circle) is studied from an open quantum systems point of view. One of the rotors is integrated out and the reduced density operator of the other rotor is…
The Bures-Hall distance metric between quantum states is a unique measure that satisfies various useful properties for quantum information processing. In this work, we study the statistical behavior of quantum entanglement over the…
We present a measurement-cost efficient implementation of Strongly-Contracted $N$-Electron Valence Perturbation Theory (SC-NEVPT2) for use on near-term quantum devices. At the heart of our algorithm we exploit the properties of adaptive…
Ab initio calculations play an essential role in our fundamental understanding of quantum many-body systems across many subfields, from strongly correlated fermions to quantum chemistry and from atomic and molecular systems to nuclear…
We investigate the efficiency of the recently proposed Restricted Boltzmann Machine (RBM) representation of quantum many-body states to study both the static properties and quantum spin dynamics in the two-dimensional Heisenberg model on a…
In this paper we propose an ab initio method to solve quantum many-body problems of molecular dynamics where both the electronic and the nuclear degrees are represented by ensembles of trajectories and guiding waves in physical space. Both…
We investigate the accuracy and efficiency of the semiclassical Frozen Gaussian method in describing electron dynamics in real time. Model systems of two soft-Coulomb-interacting electrons are used to study correlated dynamics under…
Operationally accessible entanglement in bipartite systems of indistinguishable particles could be reduced due to restrictions on the allowed local operations as a result of particle number conservation. In order to quantify this effect,…
We present and motivate an efficient way to include orbital dependent many--body correlations in trial wave function of real--space Quantum Monte Carlo methods for use in electronic structure calculations. We apply our new…
Entanglement entropy encodes important features of strongly interacting quantum many-body systems and gauge theories, but its analytical study is still limited to systems with high level of symmetry. This motivates the search for efficient…