相关论文: Combining complex conjugation, time-reversal, and …
Coupled cluster theory is the method of choice for weakly correlated systems. But in the strongly correlated regime, it faces a symmetry dilemma, where it either completely fails to describe the system, or has to artificially break certain…
Coupled cluster and symmetry projected Hartree-Fock are two central paradigms in electronic structure theory. However, they are very different. Single reference coupled cluster is highly successful for treating weakly correlated systems,…
Projected Hartree-Fock theory provides an accurate description of many kinds of strong correlations but does not properly describe weakly-correlated systems. On the other hand, single-reference methods such as configuration interaction or…
In electronic structure theory, restricted single-reference coupled cluster (CC) captures weak correlation but fails catastrophically under strong correlation. Spin-projected unrestricted Hartree-Fock (SUHF), on the other hand, misses weak…
Symmetry-projected wave function methods capture static correlation by breaking and restoring the symmetries of a system. In this article, we present the symmetry-projected spin antisymmetrized geminal power (spin-AGP) state projected onto…
We introduce an electronic structure approach for spin symmetry breaking and restoration from the mean-field level. The spin-projected constrained-unrestricted Hartree-Fock (SPcUHF) method restores the broken spin symmetry inherent in…
A method for constructing semianalytical strongly correlated wave functions for single and molecular quantum dots is presented. It employs a two-step approach of symmetry breaking at the Hartree-Fock level and of subsequent restoration of…
We introduce single and double particle-hole excitations in the recently revived spin-projected Hartree-Fock. Our motivation is to treat static correlation with spin-projection and recover the residual correlation, mostly dynamic in nature,…
Methods which aim at universal applicability must be able to describe both weak and strong electronic correlation with equal facility. Such methods are in short supply. The combination of symmetry projection for strong correlation and…
The symmetry-projected Hartree--Fock ansatz for the electronic structure problem can efficiently account for static correlation in molecules, yet it is often unable to describe dynamic correlation in a balanced manner. Here, we consider a…
The past several years have seen renewed interest in the use of symmetry-projected Hartree-Fock for the description of strong correlations. Unfortunately, these symmetry-projected mean-field methods do not adequately account for dynamic…
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…
The failures of single-reference coupled cluster for strongly correlated many-body systems is flagged at the mean-field level by the spontaneous breaking of one or more physical symmetries of the Hamiltonian. Restoring the symmetry of the…
Projected Hartree-Fock theory provides an accurate description of many kinds of strong correlation but does not properly describe weakly correlated systems. Coupled cluster theory, in contrast, does the opposite. It therefore seems natural…
According to the "no-node" theorem, many-body ground state wavefunctions of conventional Bose-Einstein condensations (BEC) are positive-definite, thus time-reversal symmetry cannot be spontaneously broken. We find that multi-component…
While coupled cluster theory accurately models weakly correlated quantum systems, it often fails in the presence of strong correlations where the standard mean-field picture is qualitatively incorrect. In many cases, these failures can be…
Recent work on approximating ground states of Heisenberg spin clusters by projected Hartree-Fock theory (PHF) is extended to a cluster-based ansatz (cPHF). Whereas PHF variationally optimizes a site-spin product state for the restoration of…
Although spin is a core property in fermionic systems, its symmetry can be easily violated in a variational simulation, especially when strong correlation plays a vital role therein. In this study, we will demonstrate that the broken…
Time-reversal symmetry is important to optics. In linear optics, a time-reversed process to laser emission enables total absorption of coherent light fields into an optical cavity of loss by time-reversing the original gain medium. In…
We extend coupled-cluster theory performed on top of a Slater determinant breaking rotational symmetry to allow for the exact restoration of the angular momentum at any truncation order. The main objective relates to the description of…