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

The resonant interaction of relativistic electrons and whistler waves is an important mechanism of electron acceleration and scattering in the Earth radiation belts and other space plasma systems. For low amplitude waves, such an…

A method for determining the orbital parameters of interacting pairs of galaxies is presented and evaluated using artificial data. The method consists of a genetic algorithm which can search efficiently through the very large space of…

Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions and near degeneracy static correlations. In this work we analyze for a one-dimensional model of a…

The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…

The Kugel-Khomskii Hamiltonian for cubic titanates describes spin and orbital superexchange interactions between $d^1$ ions having three-fold degenerate $t_{2g}$ orbitals. Since orbitals do not couple along "inactive" axes, perpendicular to…

Quantum computing offers a promising platform to address the computational challenges inherent in quantum chemistry, and particularly in valence bond (VB) methods, which are chemically appealing but suffer from high computational cost due…

A trade-off relation on our knowledge about two noncommuting observables of a qubit system in simultaneous measurement is formulated. The obtained inequality offers a quantitative information-theoretic representation of Bohr's principle of…

Developing realistic and precise models of the electronic properties of organic molecular crystals is crucial for understanding the full range of strongly correlated phases that they exhibit. By using \textit{ab initio} model construction…

We correspond to any factor algebra of the unitriangular Lie algebra with respect to a regular ideal some permutation. In terms of this permutation one can construct a diagram, that allows to calculate index and maximal dimension of…

The chemical bond is an important local concept to understand chemical compounds and processes. Unfortunately, like most local concepts, the chemical bond and the bond order do not correspond to any physical observable and thus cannot be…

We introduce a method to determine the maximum nilpotent orbit which intersects a variety of nilpotent matrices described by a strictly upper triangular matrix over a polynomial ring. We show that the result only depends on the ranks of its…

We present here a model of the exchange-correlation hole for strongly correlated systems using a simple nonlocal generalization of the Wigner--Seitz radius. The model behaves similarly to the strictly correlated electron approach, which…

A recent development in quantum chemistry has established the quantum mutual information between orbitals as a major descriptor of electronic structure. This has already facilitated remarkable improvements of numerical methods and may lead…

Many physical systems are well modeled as collections of interacting particles. Nevertheless, a general approach to quantifying the absolute degree of order immediately surrounding a particle has yet to be described. Motivated thus, we…

The low-lying eigenstates of a system of two electrons confined within a two-dimensional quantum dot with a hard polygonal boundary are obtained by means of exact diagonalization. The transition from a weakly correlated charge distribution…

We investigate a recently developed approach [P. L. Silvestrelli, Phys. Rev. Lett. 100, 053002 (2008); J. Phys. Chem. A 113, 5224 (2009)] that uses maximally localized Wannier functions to evaluate the van der Waals contribution to the…

In electronic structure theory, variational methods offer a valuable paradigm for approximating electronic ground states. However, for historical reasons, this principle is mostly restricted to model chemistries in pre-defined fixed basis…

We construct a model for interacting electrons with strong spin orbit coupling in the pyrochlore iridates. We establish the importance of the direct hopping process between the Ir atoms and use the relative strength of the direct and…

By applying Berry-phase theory for the effective half-filled Hubbard model, we derive an analytical expression for the electronic polarization driven by the relativistic spin-orbit (SO) coupling. The model itself is constructed in the…

We calculate correlation functions of exactly-solvable one-dimensional flat-band models by utilizing the "molecular-orbital" representation. The models considered in this paper have a gapped ground state with flat-band being fully occupied,…