Related papers: Atomic charges for modeling metal-organic framewor…

We propose a new method to investigate interactions involved in atomic force microscopy (AFM). It is a dynamical method relying on the growth of oscillations via parametric resonance. With this method the second and third derivatives of the…

We present a theoretical model of matter-wave diffraction through a material nanostructure. This model is based on the numerical solution of the time-dependent Schr{\"o}dinger equation, which goes beyond the standard semi-classical…

Accurate quantum mechanics based predictions of property trends are so important for materials design and discovery that even inexpensive approximate methods are valuable. We use the Alchemical Integral Transform (AIT) to study…

Statistical learning algorithms are finding more and more applications in science and technology. Atomic-scale modeling is no exception, with machine learning becoming commonplace as a tool to predict energy, forces and properties of…

This library (collection of subroutines) is presented for calculating standard quantities in the decomposition of many-electron matrix elements in atomic structure theory. These quantities include the coefficients of fractional parentage,…

The potential to utilize metal-organic frameworks as a replacement for rare earth materials as well as in technological applications has prompted increased interested in this material class. The simulation of organic materials, including…

We present a multi-modal spectroscopic paradigm that enables independent measurement of charge and spin degrees of freedom (DOF) in strongly correlated materials. This spin-based technique probes symmetry-specific Hamiltonian parameters by…

We develop an Over Barrier Model for computing charge exchange between ions and one-active-electron atoms at low impact energies. The main feature of the model is the treatment of the barrier crossing process by the electron within a…

Absolute total cross sections for electron capture between slow, highly charged ions and alkali targets have been recently measured. It is found that these cross sections follow a scaling law with the projectile charge which is different…

Metal-organic frameworks (MOFs) are crystalline materials consisting of metal centers and organic linkers forming open and porous structures. They have been extensively studied due to various possible applications exploiting their large…

We study two-dimensional spinful insulating phases of matter that are protected by time-reversal and crystalline symmetries. To characterize these phases we employ the concept of corner charge fractionalization: Corners can carry charges…

We present an ab initio method of calculation of isotope shift in atoms with a few valence electrons, based on the configuration-interaction calculation of energy. The main motivation for developing the method comes from the need to analyze…

The VAMOS++ magnetic spectrometer is a multi-parametric system that integrates ion optical magnetic elements with a multi-detector stack. The magnetic elements, along with the tracking and timing detectors and the trajectory reconstruction…

Metal-organic frameworks (MOFs) are porous materials composed of metal ions and organic linkers. Due to their chemical diversity, MOFs can support a broad range of applications in chemical separations. However, the vast amount of structural…

The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent…

Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-corrected hybrid density functional theory calculations to…

For the numerical simulations of physical and mechanical behaviors of materials at the micro-nano scale, a coupled model with the effect of local quantum is presented in this paper. Unlike traditional methods, the transition region is not…

Machine-learning of atomic-scale properties amounts to extracting correlations between structure, composition and the quantity that one wants to predict. Representing the input structure in a way that best reflects such correlations makes…

We consider resonant dynamics in a dilute atomic gas falling under gravity through a periodically pulsed standing-wave laser field. Our numerical calculations are based on a Monte Carlo method for an incoherent mixture of noninteracting…

Traditional fractional vortex beams are well-known "jump" beams: that is, their net topological charge jumps by unity as the effective topological charge of the source passes a half-integer value. Here, we propose an anomalous multi-ramp…