相关论文: Geminal theory within the seniority formalism and …
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, 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…
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 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 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…
Mean field theory for the time evolution of quantum meson fields is studied in terms of the functional Schroedinger picture with a time-dependent Gaussian variational wave functional. We first show that the equations of motion for the…
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…
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…
A principle is proposed according to which the dynamics of a quantum particle in a one-dimensional configuration space (OCS) is determined by a variational problem for two functionals: one is based on the mean value of the Hamilton…
The doubled formulation of string theory, which is T-duality covariant and enlarges spacetime with extra coordinates conjugate to winding number, is reformulated and its geometric and topological features examined. It is used to formulate…
It is shown that `bipartite' wave functions can present a mathematical formalism of quantum theory for a single particle, in which the associated Schr\"{o}dinger's wave functions correspond to those `bipartite' wave functions of product…
Various dualities are summarized. Based on the universal wave-particle duality, along an opposite direction of the developed quantum mechanics, we use a method where the wave quantities frequency and wave length are replaced on various…
The problem of formulating a manifest covariant Hamiltonian theory of General Relativity in the presence of source fields is addressed, by extending the so-called "DeDonder-Weyl" formalism to the treatment of classical fields in curved…
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…
The functional space of biquaternions is considered on Minkovskiy space. The scalar-vector biquaternions representation is used which was offered by W. Hamilton for quaternions. With introduction of differential operator - a mutual complex…
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…
Variational (Rayleigh-Ritz) methods are applied to local quantum field theory. For scalar theories the wave functional is parametrized in the form of a superposition of Gaussians and the expectation value of the Hamiltonian is expressed in…
General properties of ternary semigroups and groups are considered. The bi-element representation theory in which every representation matrix corresponds to a pair of elements is built, connection with the standard theory is considered and…
The new method of multivariate data analysis based on the complements of classical probability distribution to quantum state and Schmidt decomposition is presented. We considered Schmidt formalism application to problems of statistical…
We develop a general formalism for the quantum kinetics of chiral fermions in a background electromagnetic field based on a semiclassical expansion of covariant Wigner functions in the Planck constant $\hbar$. We demonstrate to any order of…