相关论文: Configuration interaction extension of AGP for inc…
The antisymmetrized geminal power (AGP) wave function has a long history and considerable conceptual appeal, but in many situations its accuracy is wanting. Here, we consider a form of configuration interaction (CI) based upon the AGP wave…
The antisymmetrized geminal power (AGP) wavefunction has a long history and is known by different names in various chemical and physical problems. There has been recent interest in using AGP as a starting point for strongly correlated…
To avoid the combinatorial computational cost of configuration interaction (CI), we have previously introduced the symmetric tensor decomposition CI (STD-CI) method, where we take advantage of the antisymmetric nature of the electronic wave…
We investigated some variational methods to compute a wavefunction based on antisymmetric product of geminals (APG). The Waring decomposition on the APG wavefunction leads a finite sum of antisymmetrized geminal power (AGP) wavefunctions,…
We extend the Coleman's antisymmetrized geminal power (AGP) to develop a wave function theory that can incorporate up to four-body correlation in a region of strong correlation. To facilitate the variational determination of the wave…
We show how to construct a linearly independent set of antisymmetrized geminal power (AGP) states, which allows us to rewrite our recently introduced geminal replacement models as linear combinations of non-orthogonal AGPs. This greatly…
The antisymmetrized geminal power (AGP), a wave function equivalent to number-projected Hartree--Fock--Bogoliubov (HFB), and number-projected Bardeen--Cooper--Schrieffer (BCS) when working in the paired (natural orbitals) basis, has proven…
We show that a simple correlated wave function, obtained by applying a Jastrow correlation term to an Antisymmetrized Geminal Power (AGP), based upon singlet pairs between electrons, is particularly suited for describing the electronic…
Single-reference methods such as Hartree-Fock-based coupled cluster theory are well known for their accuracy and efficiency for weakly correlated systems. For strongly correlated systems, more sophisticated methods are needed. Recent…
We develop a bivariational principle for an antisymmetric product of nonorthogonal geminals. Special cases reduce to the antisymmetric product of strongly-orthogonal geminals (APSG), the generalized valence bond-perfect pairing (GVB-PP),…
Strong pairing correlations are responsible for superconductivity and off-diagonal long range order in the two-particle density matrix. The antisymmetrized geminal power wave function was championed many years ago as the simplest model that…
Electronic structure methods typically benefit from symmetry breaking and restoration, specially in the strong correlation regime. The same goes for Ans\"atze on a quantum computer. We develop a unitary coupled cluster method on the…
An externally corrected coupled cluster (CC) method, where an adaptive configuration interaction (ACI) wave function provides the external cluster amplitudes, named ACI-CC, is presented. By exploiting the connection between configuration…
Numerous numerical studies have shown that geminal-based methods are a promising direction to model strongly correlated systems with low computational costs. Several strategies have been introduced to capture the missing dynamical…
We conjecture that ``Antisymmetrized Geminal Power'' wave functions, and, in particular, those of extreme type in Coleman's terminology (i.e. with all geminal coefficients equal), can always be rewritten as antisymmetrized products of…
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 show the transformation from a one-particle basis to a geminal basis, transformations between different geminal bases and demonstrate the Lie algebra of a geminal basis. From the basis transformations we express both the wave function…
Even when starting with a very poor initial guess, the iterative configuration interaction (iCI) approach can converge from above to full CI very quickly by constructing and diagonalizing a small Hamiltonian matrix at each…
Electron pairs have an illustrious history in chemistry, from powerful concepts to understanding structural stability and reactive changes, to the promise of serving as building blocks of quantitative descriptions of the electronic…
Geminal wavefunctions, introduced in the late 1950s, have long been recognized for their ability to compactly capture strong electron correlation. Despite their promise, they were historically overshadowed by more computationally efficient…