We present an approach to compute accurate correlation energies for atoms and molecules using an adaptive discontinuous spectral-element multiresolution representation for the two-electron wave function. Because of the exponential storage complexity of the spectral-element representation with the number of dimensions, a brute-force computation of two-electron (six-dimensional) wave functions with high precision was not practical. To overcome the key storage bottlenecks we utilized (1) a low-rank tensor approximation (specifically, the singular value decomposition) to compress the wave function, and (2) explicitly correlated R12-type terms in the wave function to regularize the Coulomb electron-electron singularities of the Hamiltonian. All operations necessary to solve the Schrödinger equation were expressed so that the reconstruction of the full-rank form of the wave function is never necessary. Numerical performance of the method was highlighted by computing the first-order Møller-Plesset wave function of a helium atom. The computed second-order Møller-Plesset energy is precise to ~2 microhartrees, which is at the precision limit of the existing general atomic-orbital-based approaches. Our approach does not assume special geometric symmetries, hence application to molecules is straightforward.
We use the
C4v symmetry group of the 4-site Hubbard model to construct a ground state variational wave function of two- and four interacting electrons. In the limit
U→0, ground state energies of the two- and four interacting electrons system is of the order
−4t. The variational wave function of the four interacting electrons obtained using the
B1 irreducible representation is valid for on-site Coulomb repulsion, while the one obtained using the
A1 representation is valid for negative values of the Coulomb interaction. The system exhibits antiferromagnetic correlations.
This article shows that one can consistently incorporate nonunitary representations of at least one group into the ``ordinary'' nonrelativistic quantum mechanics. This group turns out to be Lorentz group thus giving us an alternative approach to QFT for combining the quantum mechanics and special theory of relativity which keeps the concept of wave function (belonging to some representation of Lorentz group) through the whole theory. Scalar product has been redefined to take into the account the nonunitarity of representations of Lorentz group. Understanding parity symmetry turns out to be the key ingredient throughout the process. Instead of trying to guess an equation or a set of equations for some wave functions or fields (or equivalently trying to guess a Lagrangian for the same), one derives them based only on the superposition principle and properties of wave functions under Lorentz transformations and parity. The resulting model has striking similarities with the standard quantum field theory and yet has no negative energy states, no zitterbewegung effects, symmetric energy momentum tensor and angular momentum density tensor for \emph{all} representations of Lorentz group (unifying the theoretical description of all particles), as well as clear physical interpretation. It also offers a possible interpretation why particles and antiparticles have opposite quantum numbers.