Related papers: A Conjecture on Antisymmetrized Geminal Power Wave…
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…
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),…
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…
Geminal wavefunctions have been employed to model strongly-correlated electrons. These wavefunctions represent products of weakly-correlated pairs of electrons and reasonable approximations are computable with polynomial cost. In…
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…
We introduce a simple generalization of the well known geminal wavefunction already applied in Quantum Chemistry to atoms and small molecules. The main feature of the proposed wavefunction is the presence of the antisymmetric geminal part…
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…
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 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…
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…
It is well known that for any wave function $\psi(x,z)$ of the KP hierarchy, there is another wave function called its ''adjoint'' such that the path integral of their product with respect to $z$ around any sufficiently large closed path is…
In previous research, we tested the wave function format of a linear combination of several antisymmetrized geminal power states. A numerical problem in the geminal matrices was noted, which made the total energies of electronic systems…
Motivated by Stanley's conjecture on the multiplication of Jack symmetric functions, we prove a couple of identities showing that skew Jack symmetric functions are semi-invariant up to translation and rotation of a $\pi$ angle of the skew…
It is shown that harmonic functions from a simply connected domain in R^3 to R^3 cannot always be expressed as a sum of a monogenic (hyperholomorphic) function and an antimonogenic function, in contrast to the situation for complex numbers…
We construct a generalization of the theory of symmetric functions involving functions of commuting and anticommuting (Grassmannian) variables. These new functions, called symmetric functions in superspace, are invariant under the diagonal…
The radial part of the wave function of an electron in a Coulomb potential is the product of a Laguerre polynomial and an exponential with the variable scaled by a factor depending on the degree. This note presents an elementary proof of…
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…
We continue the study of the construction of analytical coefficients of the epsilon-expansion of hypergeometric functions and their connection with Feynman diagrams. In this paper, we show the following results: Theorem A: The multiple…
We investigate the existence and the orthogonality of the generalized Jack symmetric functions which play an important role in the AGT relations. We show their orthogonality by deforming them to the generalized Macdonald symmetric…
We present a new geminal product wave function ansatz where the geminals are not constrained to be strongly orthogonal nor to be of seniority zero. Instead, we introduce weaker orthogonality constraints between geminals which significantly…