相关论文: Correlated geminal wave function for molecules: an…

We introduce a method for accurate quantum chemical calculations based on a simple variational wave function, defined by a single geminal that couples all the electrons into singlet pairs, combined with a real space correlation factor. The…

Although mean field theories have been very successful to predict a wide range of properties for solids, the discovery of high temperature superconductivity in cuprates supported the idea that strongly correlated materials cannot be…

Diradical molecules are essential species involved in many organic and inorganic chemical reactions. The computational study of their electronic structure is often challenging, because a reliable description of the correlation, and in…

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…

Herein, we report accurate atomization energy calculations for 55 molecules in the Gaussian-2 (G2) set using lattice regularized diffusion Monte Carlo (LRDMC). We compare the Jastrow-Slater determinant ansatz with a more flexible JsAGPs…

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…

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…

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…

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 report a quantum Monte Carlo (QMC) study, on a very simple but nevertheless very instructive model system of four hydrogen atoms, recently proposed in Ref. 1. We find that the Jastrow correlated Antisymmetrized Geminal Power (JAGP) is…

We study the potential energy surface of the ozone molecule by means of Quantum Monte Carlo simulations based on the resonating valence bond concept. The trial wave function consists of an antisymmetrized geminal power arranged in a…

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 propose here a single Pfaffian correlated variational ansatz, that dramatically improves the accuracy with respect to the single determinant one, while remaining at a similar computational cost. A much larger correlation energy is indeed…

The effective Hamiltonian of strongly correlated electrons on a square lattice is replaced by a renormalised Hamiltonian and the factors that renormalise the kinetic energy of holes and the Heisenberg spin-spin coupling are calculated using…

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 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 accurate but expensive product of geminals ansatz may be approximated by a geminal power, but this approach sacrifices size consistency. Here we show both analytically and numerically that a size consistent form very similar to the…

We extend our low-scaling variational Monte Carlo (VMC) algorithm to optimize the symmetry projected Jastrow mean field (SJMF) wavefunctions. These wavefunctions consist of a symmetry-projected product of a Jastrow and a general…

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…

In this paper, we develop a class of antisymmetrized geminal power configuration interaction (AGP-CI) wave functions that extend the AGP framework by incorporating inter-geminal correlations through a CI expansion. To make these…