Related papers: First-Principles Electronegativity Scale from the …
Abundant evidence has shown the emergence of exotic chemical phenomena under pressure, including the formation of unexpected compounds and strange crystal structures. In many cases, there is no convincing explanation for these phenomena and…
The way atoms attach to each other defines the function(s), e.g., mechanical, optical, electronic, of a given material. The nature of the chemical bond is, therefore, one of the most fundamental issues in materials. Both ionic interactions,…
Following recent work in search of a universal function (Van Hooydonk, Eur J Inorg Chem, 1999, 1617), we test symmetric potentials for reproducing molecular potential energy curves (PECs). For a bond, a four-particle system, charge…
The many-body ground state of a two-dimensional electron system can be tuned by Coulomb engineering through control of the dielectric environment. However, in conventional dielectrics the static permittivity is restricted to positive…
We present a multiscale quantum-defect theory based on the first analytic solution for a two-scale long range potential consisting of a Coulomb potential and a polarization potential. In its application to atomic structure, the theory…
Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) methods. More advanced models have also been proposed, using…
We review a recent proposal of a first principles approach to the electronic structure of materials with strong electronic correlations. The scheme combines the GW method with dynamical mean field theory, which enables one to treat strong…
The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yields transferable and linear-scaling predictions is to…
Following two recent papers [Phys. Chem. Chem. Phys. 2015, \textbf{17}, 3196; Mol. Phys. 2015, \textbf{113}, 1843], we perform a larger-scale study of chemical structure in one dimension (1D). We identify a wide, and occasionally…
Many methods for computing electronic correlation effects at finite temperature are related to many-body perturbation theory in the grand-canonical ensemble. In most applications, however, the average number of electrons is known rather…
The parameters Phi and N of Miedema are quoted precise to the second decimal place and are considered very accurate after adjustment in their values to correctly predict the signs of the heats of formation of more than 500 metallic binary…
Exact calculation of electronic properties of molecules is a fundamental step for intelligent and rational compounds and materials design. The intrinsically graph-like and non-vectorial nature of molecular data generates a unique and…
A general method is presented to calculate absolute binding energies of core levels in metals and insulators, based on a penalty functional and an exact Coulomb cutoff method in a framework of the density functional theory. The spurious…
In the framework of the density functional theory a new electronegativity formulation via the Feynman-Kleinert path integral formalism in the markovian limit is proposed. The computation of the electronic density follows, in terms of…
In silico design of new molecules and materials with desirable quantum properties by high-throughput screening is a major challenge due to the high dimensionality of chemical space. To facilitate its navigation, we present a unification of…
We obtain the following analytical formula which describes the dependence of the electric potential of a point-like charge on the distance away from it in the direction of an external magnetic field B: \Phi(z) = e/|z| [ 1-…
Machine learning interatomic potentials (MLIPs) provide a computationally efficient alternative to quantum mechanical simulations for predicting material properties. Message-passing graph neural networks, commonly used in these MLIPs, rely…
Investigation of electronic waves with high coherence in photodetachment of a negative ion gives a physical basis to develop the holographic electronic microscopy with high resolution. The interference pattern is considered in the framework…
Well-established textbook arguments suggest that static electric susceptibility must be positive in "all bodies" [1]. However, it has been pointed out that media that are not in thermodynamic equilibrium are not necessarily subject to this…
Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…