相关论文: Extending Hirshfeld-I to bulk and periodic materia…
The issues raised in the comment by T.A. Manz are addressed through the presentation of calculated atomic charges for NaF, NaCl, MgO, SrTiO$_3$ and La$_2$Ce$_2$O$_7$, using our previously presented method for calculating Hirshfeld-I charges…
A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the…
Numerical calculation of modes in dispersive and absorptive systems is performed using the finite element method. The dispersion is tackled in the frame of an extension of Maxwell's equations where auxiliary fields are added to the…
Neural networks have been applied to tackle many-body electron correlations for small molecules and physical models in recent years. Here we propose a new architecture that extends molecular neural networks with the inclusion of periodic…
Partial atomic charges are a useful and intuitive concept for understanding molecular properties and chemical reaction mechanisms, showing how changes in molecular geometry can affect the flow of electronic charge within a molecule.…
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…
A method is described to solve the Poisson problem for a three dimensional source distribution that is periodic into one direction. Perpendicular to the direction of periodicity a free space (or open) boundary is realized. In beam physics,…
We present a generalization of the coupled dipole method to the scattering of light by arbitrary periodic structures. This new formulation of the coupled dipole method relies on the same direct-space discretization scheme that is widely…
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter physics and materials science research. Only in 2016, however,…
We introduce a modified version of the Hirshfeld charge analysis method and demonstrate its accurateness by calculating the charge transfer between the paramagnetic molecule NO2 and graphene. The charge transfer between paramagnetic…
Approximating the frequency dispersion of the permittivity of materials with simple analytical functions is of fundamental importance for understanding and modeling the optical response of materials and resulting structures. In the…
A state-of-the-art method that combines a quantum computational algorithm and machine learning, so-called quantum machine learning, can be a powerful approach for solving quantum many-body problems. However, the research scope in the field…
Efficient modeling of dispersive materials via time-domain simulations of the Maxwell equations relies on the technique of auxiliary differential equations. In this approach, a material's frequency-dependent permittivity is represented via…
The evaluation of the electrostatic potential is fundamental to the study of condensed phase systems. We discuss the calculation of the relevant lattice summations by Ewald-type techniques. A model charge density is introduced, that cancels…
We show, for the first time, how to calculate photonic band structures for metals and other dispersive systems using an efficient Order N scheme. The method is applied to two simple periodic metallic systems where it gives results in close…
Net atomic charges (NACs) are widely used in all chemical sciences to concisely summarize key information about the partitioning of electrons among atoms in materials. Although widely used, there is currently no atomic population analysis…
The purpose of this research is to describe an efficient iterative method suitable for obtaining high accuracy solutions to high frequency time-harmonic scattering problems. The method allows for both refinement of local polynomial degree…
We present an extension to the Poisson-Boltzmann model where the dipolar features of solvent molecules are taken explicitly into account. The formulation is derived at mean-field level and can be extended to any order in a systematic…
We use methods from algebra and discrete geometry to study the irreducibility of the dispersion polynomial of a discrete periodic operator associated to a periodic graph after changing the period lattice. We provide numerous applications of…
A computationally inexpensive k.p-based interpolation scheme is developed that can extend the eigenvalues and momentum matrix elements of a sparsely sampled k-point grid into a densely sampled one. Dense sampling, often required to…