相关论文: Maximally valent orbitals in systems with non-idea…

Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…

We propose a unifying setting for dealing with monodromically atypical intersections that goes beyond the usual Zilber-Pink conjecture. In particular we obtain a new proof of finiteness of the maximal atypical orbit closures in each stratum…

Coulomb integrals, i.e., matrix elements of bare or screened Coulomb interaction between one-electron orbitals, are fundamental objects in many approaches developed to tackle the challenging problem of calculating the electronic structure…

It is demonstrated that the magnetic interactions can be drastically different for nano-sized systems compared to those of bulk or surfaces. Using a real-space formalism we have developed a method to calculate non-collinear magnetization…

We study a system of interacting electrons on a one-dimensional quantum ring using exact diagonalization and the variational quantum Monte Carlo method. We examine the accuracy of the Slater-Jastrow -type many-body wave function and compare…

Wavelets are closely related to the Schr\"odinger's wave functions and the interpretation of Born. Similarly to the appearance of atomic orbital, it is proposed to combine anti-symmetric wavelets into orbital wavelets. The proposed approach…

We developed a new physical model to predict macroscopic properties of inorganic molten systems using a realistic description of inter-atomic interactions. Unlike the conventional approach, which tends to overestimate viscosity by several…

Selective configuration interaction methods approximate correlated molecular ground- and excited states by considering only the most relevant Slater determinants in the expansion. While a recently proposed neural-network-assisted approach…

We address the experimental determination of entanglement for systems made of a pair of polarization qubits. We exploit quantum estimation theory to derive optimal estimators, which are then implemented to achieve ultimate bound to…

In this paper we present a computer-assisted procedure for proving the existence of transverse heteroclinic orbits connecting hyperbolic equilibria of polynomial vector fields. The idea is to compute high-order Taylor approximations of…

We investigate the electronic structure of over-coordinated defects in amorphous silicon via density-functional total-energy calculations, with the aim of understanding the relationship between topological and electronic properties on a…

Isolated dielectric spheres support resonant electromagnetic modes which are analogous to electronic orbitals and, like their electronic counterparts, can form bonding or anti-bonding interactions between neighbouring spheres. By…

Wigner crystal, as the most fundamental exemplification where the many-body interaction forges the electrons into a solid, experiences an intriguing quantum melting where diverse intermediate phases are predicted to emerge near the quantum…

Composite system is studied in noncommutative phase space with preserved rotational symmetry. We find conditions on the parameters of noncommutativity on which commutation relations for coordinates and momenta of the center-of-mass of…

Using fourth-order perturbation theory, a general formula for the van der Waals potential of two neutral, unpolarized, ground-state atoms in the presence of an arbitrary arrangement of dispersing and absorbing magnetodielectric bodies is…

We derive an effective low-energy Hamiltonian for potassium loaded zeolite A, a unique ferromagnet from non-magnetic elements. We perform ab initio density functional calculations and construct maximally localized Wannier functions for…

We study the classical 120-degree and related orbital models. These are the classical limits of quantum models which describe the interactions among orbitals of transition-metal compounds. We demonstrate that at low temperatures these…

We analyse a nonadiabatic self-consistent field method by means of an exactly-solvable model. The method is based on nuclear and electronic orbitals that are functions of the cartesian coordinates in the laboratory-fixed frame. The kinetic…

We provide a simplified characterization of entanglement in physical systems which are symmetric under the action of subgroups of the symmetric group acting on the party labels. Sets of entanglements are inherently equal, lying in the same…

From the order-N electronic-structure formulation, a Hamiltonian is derived, of which lowest eigen state is the generalized or composite-band Wannier state. This Hamiltonian maps the locality of the Wannier state to that of a virtual…