Related papers: Singlet Geminal Wavefunctions
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 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…
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…
Scalar products and density matrix elements of closed-shell pair geminal wavefunctions are evaluated directly in terms of the pair amplitudes, resulting in an analogue of Wick's theorem for fermions or bosons. This expression is in general…
Electronic structure calculations for solids based on many-electron wavefunctions have been hampered by the argument that for large electron numbers wavefunctions are not a legitimate scientific concept, because they face an exponential…
Eigenvalues and wave functions describing free electron gases in toroidal shells are determined using a basis set expansion natural to the system geometry. Couplings between azimuthal and poloidal modes are found to be appreciable at lower…
Similar to atoms and nuclei, semiconductor quantum dots exhibit formation of shells. Predictions of magnetic behavior of the dots are often based on the shell occupancies. Thus, closed-shell quantum dots are assumed to be inherently…
A fermion node is subset of fermionic configurations for which a real wave function vanishes due to the antisymmetry and the node divides the configurations space into compact nodal cells (domains). We analyze the properties of fermion…
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…
Wavefunctions constructed from electron-pair states can accurately model strong electron correlation effects and are promising approaches especially for larger many-body systems. In this article, we analyze the nature and the type of…
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…
Nanowire double quantum dots occupied by an even number of electrons are investigated in the context of energy level structure revealed by electric dipole spin resonance measurements. We use numerically exact configuration interaction…
A procedure to obtain single-electron wavefunctions within the tight-binding formalism is proposed. It is based on linear combinations of Slater-type orbitals whose screening coefficients are extracted from the optical matrix elements of…
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…
Solid state physics deals with systems composed of atoms with strongly bound electrons. The tunneling probability of each electron is determined by interactions that typically extend to neighboring sites, as their corresponding wave…
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…
We study the structure of wave functions in complex Chern-Simons theory on the complement of a hyperbolic knot, emphasizing the similarities with the topological string/spectral theory correspondence. We first conjecture a hidden…
Explicitly Correlated Gaussian basis is used to calculate the energies and wave functions of one dimensional few-electron systems in confinement potentials created by external potentials or coupling to light in cavity. The appearance and…
The paper generalizes the structure of gravitational waves from orbiting spinning binaries under leading order spin-orbit coupling, as given in the work by K\"onigsd\"orffer and Gopakumar [PRD 71, 024039 (2005)] for single-spin and…