相关论文: DDEC6: A Method for Computing Even-Tempered Net At…

We present three explicit formulas for the number of electronic configurations in an atom, i.e. the number of ways to distribute $Q$ electrons in $N$ subshells of respective degeneracies $g_1$, $g_2$, ..., $g_N$. The new expressions are…

The presence of defects strongly influences semiconductor behavior. However, predicting the electronic properties of defective materials at finite temperatures remains computationally expensive even with density functional theory due to the…

The applications of machine learning techniques to chemistry and materials science become more numerous by the day. The main challenge is to devise representations of atomic systems that are at the same time complete and concise, so as to…

The nuclear charge density distribution plays an important role in nuclear physics and atomic physics. As one of the most frequently used models to obtain charge density distribution, the two-parameter fermi (2pF) model has been widely…

We use HIP-NN, a neural network architecture that excels at predicting molecular energies, to predict atomic charges. The charge predictions are accurate over a wide range of molecules (both small and large) and for a diverse set of charge…

Neutral atom arrays have recently emerged as a promising platform for quantum information processing. One important remaining roadblock for the large-scale application of these systems is the ability to perform error-corrected quantum…

The alignment of nuclear states resonantly formed in nuclear excitation by electron capture (NEEC) is studied by means of a density matrix technique. The vibrational excitations of the nucleus are described by a collective model and the…

We discuss the spectral, transport and magnetic properties of quantum nanowires composed of N\leq 13 atoms and containing either even or odd numbers of valence electrons. In our approach we combine Exact Diagonalization and Ab Initio…

High-throughput computational screening has emerged as a critical component of materials discovery. Direct density functional theory (DFT) simulation of inorganic materials and molecular transition metal complexes is often used to describe…

Computational modeling is an integral part of catalysis research. With it, new methodologies are being developed and implemented to improve the accuracy of simulations while reducing the computational cost. In particular, specific…

Nucleation processes, through which a new structure progressively forms within a pre-existing homogeneous phase, are fundamental in materials science, but are also typically non-trivial to elucidate. Cases in which to nucleate are defects…

Atomic partial charges are parameters of key importance in the simulation of Metal-Organic Frameworks (MOFs), since Coulombic interactions decrease with the distance more slowly than van der Waals interactions. But despite its relevance,…

The rapid progress in nanofabrication technologies has led to the emergence of new classes of nanodevices and structures. At the atomic scale of novel nanostructured semiconductors the distinction between new device and new material is…

Although Marcus theory is widely used to describe charge transfer in molecular systems, in its usual form it is restricted to transfer from one molecule to another. If a charge is delocalised across multiple donor molecules, this approach…

Within recent years, considerable progress has been made regarding high-performance solvers for Partial Differential Equations (PDEs), yielding potential gains in efficiency compared to industry standard tools. However, the latter largely…

Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic…

Electron-impact ionization cross sections of atoms and molecules are essential for plasma modelling. However, experimentally determining the absolute cross sections is not easy, and ab initio calculations become computationally prohibitive…

A theoretical method for the estimation of cross sections and rates for excitation and charge transfer processes in low-energy hydrogen atom collisions with neutral atoms, based on an asymptotic two-electron model of ionic-covalent…

We calculate target-material responses for dark matter--electron scattering at the \textit{ab-initio} all-electron level using atom-centered gaussian basis sets. The all-electron effects enhance the material response at high momentum…

First-order nonadiabatic coupling matrix elements (fo-NACMEs) are the basic quantities in theoretical descriptions of electronically nonadiabatic processes that are ubiquitous in molecular physics and chemistry. Given the large size of…