相关论文: Localized orbitals for optimal decomposition of mo…

We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…

We present a parametrization within a simplified LCAO model (a type of Hueckel model) for the description of $\pi$ molecular orbitals in organic molecules containing $\pi$-bonds between carbon, nitrogen, or oxygen atoms with $sp^2$…

Given a set of Kohn-Sham orbitals from an insulating system, we present a simple, robust, efficient and highly parallelizable method to construct a set of, optionally orthogonal, localized basis functions for the associated subspace. Our…

Localized surface plasmons (LSPs) are collective oscillations of free electrons in metal nanoparticles that confine electromagnetic waves into subwavelength regions, making them an ideal platform for light-matter coupling. To design and…

We present a new linear scaling method for the energy minimization step of semiempirical and first-principles Hartree-Fock and Kohn-Sham calculations. It is based on the self-consistent calculation of the optimum localized orbitals of any…

Machine learning (ML) models for molecules and materials commonly rely on a decomposition of the global target quantity into local, atom-centered contributions. This approach is convenient from a computational perspective, enabling…

The projected oscillator orbitals (pOOs) are localized virtual orbitals constructed by multiplying localized occupied orbitals by harmonics. Following a recent paper by Mussard and \'Angy\'an (Theor Chem Acc 134:1, 2015), further…

Localization of molecular orbitals finds its importance in the representation of chemical bonding (and anti-bonding) and in the local correlation treatments beyond mean-field approximation. In this paper, we generalize the intrinsic atomic…

To simulate the real- and imaginary-time evolution of a many-electron system on a quantum computer based on the first-quantized formalism, we need to encode molecular orbitals (MOs) into qubit states for typical initial-state preparation.…

The study is devoted to elaboration of an alternative image of conjugation in acyclic polyenes as a weak and essentially local delocalization of initially-localized pairs of electrons ascribed to individual double bonds (instead of…

Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…

Confocal microscopy of fluorescent labeled particles has been used to study the dynamical and structural properties of colloidal and granular matter in real space. Localization algorithms allow for a fully automatized determination of the…

We propose a method to construct localized single particle wave functions using imaginary time projection and thereby determine lattice Hamiltonian parameters. We apply the method to a specific disordered potential generated by an optical…

Despite the great success Kohn-Sham density functional theory (KS-DFT) has achieved, the delocalization error remains a major challenge for commonly used density functional approximations (DFAs), resulting in systematic errors in ionization…

We measure electron localization in different materials by means of a ``localization tensor'', based on Berry phases and related quantities. We analyze its properties, and we actually compute such tensor from first principles for several…

A local positional system (LPS) is proposed, in which particles are launched at given velocities, and a sensor system measures the trajectory of particles in the platform frame. These measurements allow us to restore the position and…

We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…

We analyze in detail the error that arises from the linearization in linearized augmented-plane-wave (LAPW) basis functions around predetermined energies $E_l$ and show that it can lead to undesirable dependences of the calculated results…

We present an operational method to determine the 'locally preferred structure'' of model liquids, a notion often put forward to explain supercooling of a liquid and glass formation. The method relies on finding the global minimum in the…

Decentralized optimization is widely used in large scale and privacy preserving machine learning and various distributed control and sensing systems. It is assumed that every agent in the network possesses a local objective function, and…