Related papers: Geminal wavefunction models in chemistry
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…
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…
We present an overview of the mathematical structure of geminal theory within the seniority formalism and bi-variational principle. Named after the constellation, geminal wavefunctions provide the mean-field like representation of…
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…
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…
This chapter introduces the main ideas and the most important methods for representing the electronic wavefunction through machine learning models. The wavefunction of a N-electron system is an incredibly complicated mathematical object,…
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…
Wavefunction forms based on products of electron pairs are usually constructed as closed-shell singlets, which is insufficient when the molecular state has a nonzero spin or when the chemistry is determined by $d$- or $f-$electrons. A set…
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…
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…
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…
Largely motivated by the development of highly sensitive gravitational-wave detectors, our understanding of merging compact binaries and the gravitational waves they generate has improved dramatically in recent years. Breakthroughs in…
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…
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…
Machine learning advances chemistry and materials science by enabling large-scale exploration of chemical space based on quantum chemical calculations. While these models supply fast and accurate predictions of atomistic chemical…
The basic concepts of orbital entanglement and its application to chemistry are briefly reviewed. The calculation of orbital entanglement measures from correlated wavefunctions is discussed in terms of reduced $n$-particle density matrices.…
Gravitational-wave astronomy of compact binaries relies on theoretical models of the gravitational-wave signal that is emitted as binaries coalesce. These models do not only need to be accurate, they also have to be fast to evaluate in…
Binary systems of two compact objects circularize and spiral toward each other via the emission of gravitational waves. The coupling of the spins of each object with the orbital angular momentum causes the orbital plane to precess, which…
Slater determinants underpin most electronic structure methods, but orbital-based approaches often struggle to describe strong correlation efficiently. Geminal-based theories, by contrast, naturally capture static correlation in…
We analyze wave functions constructed as a sum of product of two-electron functions, or as a polynomial of geminals, to investigate their ability to represent the ground state of a strongly correlated few-body system. The known difficulty…