Background: The Hartree-Fock mean-field approximation is standard in combination with energy density functionals (EDF) that account for some dynamical correlations. Breaking and restoring the symmetries of the system allow for the inclusion of additional static correlations. However, exact solutions to evaluate the effectiveness of these methods are rare.Purpose: To benchmark the Hartree-Fock method with broken and restored rotational symmetry in a system of identical interacting fermions on a one-dimensional quantum ring using model interactions.Method: The ground-state wave function is found using the Hartree-Fock method both with rotational invariance and with the symmetry broken at the mean-field level. Rotational symmetry is then restored with an angular momentum projection method. The ground-state energies are compared to variational Monte Carlo predictions. This is done for a range of different interactions between the particles.Results: Breaking the rotational symmetry in the Hartree-Fock mean-field brings little improvement to the ground-state energy in weakly repulsive systems or attractive systems confined on small rings. Larger improvements are found in strongly repulsive systems and attractive systems on larger rings in which the particles form a self-bound system. Symmetry restoration brought only small improvements in most cases but was able to account for most of the remaining correlation energy (after symmetry breaking) in repulsive systems.Conclusions: The effectiveness of incorporating correlations through rotational symmetry breaking followed by angular momentum projection is demonstrated for one-dimensional quantum rings using model interactions, encouraging generalisations to other symmetries, extensions to higher dimensions, as well as applications in the EDF framework.
Background: The Hartree-Fock mean-field approximation is standard in combination with energy density functionals (EDF) that account for some dynamical correlations. Breaking and restoring the symmetries of the system allow for the inclusion of additional static correlations. However, exact solutions to evaluate the effectiveness of these methods are rare.Purpose: To benchmark the Hartree-Fock method with broken and restored rotational symmetry in a system of identical interacting fermions on a one-dimensional quantum ring using model interactions.Method: The ground-state wave function is found using the Hartree-Fock method both with rotational invariance and with the symmetry broken at the mean-field level. Rotational symmetry is then restored with an angular momentum projection method. The ground-state energies are compared to variational Monte Carlo predictions. This is done for a range of different interactions between the particles.Results: Breaking the rotational symmetry in the Hartree-Fock mean-field brings little improvement to the ground-state energy in weakly repulsive systems or attractive systems confined on small rings. Larger improvements are found in strongly repulsive systems and attractive systems on larger rings in which the particles form a self-bound system. Symmetry restoration brought only small improvements in most cases but was able to account for most of the remaining correlation energy (after symmetry breaking) in repulsive systems.Conclusions: The effectiveness of incorporating correlations through rotational symmetry breaking followed by angular momentum projection is demonstrated for one-dimensional quantum rings using model interactions, encouraging generalisations to other symmetries, extensions to higher dimensions, as well as applications in the EDF framework.
Background: Idealized systems are commonly used in nuclear physics and condensed matter. For instance, the construction of nuclear energy density functionals involves properties of infinite matter, whereas neutron drops are used to test nuclear interactions and approximations to the nuclear many-body problem. In condensed matter, quantum rings are also used to study properties of electron systems.Purpose: To investigate the possibility to use quantum rings with systems of nucleons including many-body correlations.Methods: A quantum ring model of a finite number of same spin fermions is developed. Several attractive and repulsive interactions with finite and infinite ranges are considered. Quantum Monte Carlo calculations are used to provide exact ground-state energies. Comparisons with analytical Hartree-Fock solutions are used to get an insight into the role of correlations.Results: Hartree-Fock results with no breaking of space translational symmetry are able to describe many systems. However, additional spatial correlations are required in the case of dense systems with a strong short-range repulsion or with attractive interactions in large rings.Conclusions: Self-bound systems of fermions with spatial correlations produced by basic features of the nuclear interactions can be described on a quantum ring, encouraging applications with realistic interactions, as well as investigations with higher-dimensional geometries, such as spherium.
Abstract The mean-field approximation based on effective interactions or density functionals plays a pivotal role in the description of finite quantum many-body systems that are too large to be treated by ab initio methods. Some examples are strongly interacting medium and heavy mass atomic nuclei and mesoscopic condensed matter systems. In this approach, the linear Schrödinger equation for the exact many-body wave function is mapped onto a non-linear one-body potential problem. This approximation, not only provides computationally very simple solutions even for systems with many particles, but due to the non-linearity, it also allows for obtaining solutions that break essential symmetries of the system, often connected with phase transitions. In this way, additional correlations are subsumed in the system. However, the mean-field approach suffers from the drawback that the corresponding wave functions do not have sharp quantum numbers and, therefore, many results cannot be compared directly with experimental data. In this article, we discuss general group-theory techniques to restore the broken symmetries, and provide detailed expressions on the restoration of translational, rotational, spin, isospin, parity and gauge symmetries, where the latter corresponds to the restoration of the particle number. In order to avoid the numerical complexity of exact projection techniques, various approximation methods available in the literature are examined. Applications of the projection methods are presented for simple nuclear models, realistic calculations in relatively small configuration spaces, nuclear energy density functional (EDF) theory, as well as in other mesoscopic systems. We also discuss applications of projection techniques to quantum statistics in order to treat the averaging over restricted ensembles with fixed quantum numbers. Further, unresolved problems in the application of the symmetry restoration methods to the EDF theories are highlighted in the present work.
The mean-field approximation based on effective interactions or density functionals plays a pivotal role in the description of finite quantum many-body systems that are too large to be treated by ab initio methods. Some examples are strongly interacting medium and heavy mass atomic nuclei and mesoscopic condensed matter systems. In this approach, the linear Schrodinger equation for the exact many-body wave function is mapped onto a non-linear density-dependent one-body potential problem. This approximation, not only provides computationally very simple solutions even for systems with many particles, but due to the non-linearity, it also allows for obtaining solutions that break essential symmetries of the system, often connected with phase transitions. In this way, additional correlations are subsumed in the system. However, the mean-field approach suffers from the drawback that the corresponding wave functions do not have sharp quantum numbers and, therefore, many results cannot be compared directly with experimental data. In this article, we discuss general group-theory techniques to restore the broken symmetries, and provide detailed expressions on the restoration of translational, rotational, spin, isospin, parity and gauge symmetries, where the latter corresponds to the restoration of the particle number. In order to avoid the numerical complexity of exact projection techniques, various approximation methods available in the literature are examined. Applications of the projection methods are presented for simple nuclear models, realistic calculations in relatively small configuration spaces, nuclear energy density functional theory, as well as in other mesoscopic systems. We also discuss applications of projection techniques to quantum statistics in order to treat the averaging over restricted ensembles with fixed quantum numbers. Further, unresolved problems in the application of the symmetry restoration methods to the energy density functional theories are highlighted in the present work.
We apply the projected Hartree-Fock theory (PHF) for approximating ground states of Heisenberg spin clusters. Spin-rotational, point-group, and complex-conjugation symmetry are variationally restored from a broken-symmetry mean-field reference, where the latter corresponds to a product of local spin states. A fermionic formulation of the Heisenberg model furnishes a conceptual connection to PHF applications in quantum chemistry and detailed equations for a self-consistent field optimization of the reference state are provided. Different PHF variants are benchmarked for ground-state energies and spin-pair correlation functions of antiferromagnetic spin rings and three different polyhedra, with various values of the local spin-quantum number s. Although PHF is not suitable to study the thermodynamic limit (where it reduces to the conventional HF results), the low computational cost and the compact wave-function representation make PHF a promising complement to existing approaches for ground states of finite spin clusters, particularly for large local spin s and a moderately large number of sites N. The present work may also motivate future explorations of more accurate post-PHF methods for Heisenberg spin clusters.
A constructive theoretical platform for the description of quantum space-time crystals uncovers for N interacting and ring-confined rotating particles the existence of low-lying states with proper space-time crystal behavior. The construction of the corresponding many-body trial wave functions proceeds first via symmetry breaking at the mean-field level followed by symmetry restoration using projection techniques. The ensuing correlated many-body wave functions are stationary states and preserve the rotational symmetries, and at the same time they reflect the point-group symmetries of the mean-field crystals. This behavior results in the emergence of sequences of select magic angular momenta Lm. For angular-momenta away from the magic values, the trial functions vanish. Symmetry breaking beyond the mean-field level can be induced by superpositions of such good-Lm many-body stationary states. We show that superposing a pair of adjacent magic angular momenta states leads to formation of special broken-symmetry states exhibiting quantum space-time-crystal behavior. In particular, the corresponding particle densities rotate around the ring, showing undamped and nondispersed periodic crystalline evolution in both space and time. The experimental synthesis of such quantum space-time-crystal wave packets is predicted to be favored in the vicinity of ground-state energy crossings of the Aharonov-Bohm-type spectra accessed via an externally applied, natural or synthetic, magnetic field. These results are illustrated here for Coulomb-repelling fermionic ions and for a lump of contact-interaction attracting bosons.
Quantum chemistry aims to understand and predict molecular structure and properties by solving the time-independent Schr\"odinger equation within fixed nuclei (Born-Oppenheimer) approximation. The Hamiltonian may have continuous symmetries (e.g., spin) or discrete symmetries (for example, point group). Mean-field wave functions may break some or all of these symmetries. By taking the symmetry-adapted pieces of these broken symmetry states, one can restore the physical character of the wave function while also treating relevant strong correlations. On the other hand, mean-field methods lack dynamic correlation arising from short-range interactions. Still, single-reference methods such as configuration interaction or coupled cluster theory can handle these correlations efficiently. Ideally, we would like to combine these approaches: performing configuration interaction or coupled cluster theory on a broken symmetry reference while restoring the desired symmetries. This work introduces a new approach to integrating symmetry projection and coupled cluster theory. By borrowing techniques from previous research, the new method can restore continuous symmetries like U(1) and SU(2) and discrete symmetries like point group and time reversal. This method achieves accurate results in challenging systems and has the same computational scaling as traditional coupled cluster theory. Jordan-Wigner transformation is a potent tool in spin models, but its application is challenging due to the inherent strings. The same techniques we use to combine symmetry projection and coupled cluster theory can be used to combine Jordan-Wigner transformation and coupled cluster. The strings are the ' symmetry projection ' operator when constructing the Hartree-Fock and coupled cluster wave functions for a Jordan-Wigner transformed Hamiltonian. Leveraging the method of symmetry projection, we obtain excellent results for both 1-D and 2-D spin models.