Related papers: Partitioning of the molecular density matrix over …
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…
For the Hirshfeld-I atom-in-molecule model, associated single-atom energies and interaction energies at the Hartree-Fock level are determined efficiently in one-electron Hilbert space. In contrast to most other approaches, the energy terms…
In this contribution, pursuing our research program extending the atoms in molecules analysis into unorthodox domains, another key ingredient of the two-component quantum theory of atoms in molecules (TC-QTAIM) namely, the theory of…
The aim of this paper is to analyze from a mathematical perspective some existing schemes to partition a molecular density into several atomic contributions, with a specific focus on Iterative Stockholder Atom (ISA) methods. We provide a…
We illustrate the main features of a recently proposed method based on ensemble density functional theory to divide rigorously a complex molecular system into its parts [M.H. Cohen and A. Wasserman, J. Phys. Chem. A 111, 2229 (2007)]. The…
We propose that spatial density matrices, which are singularly important in the study of quantum entanglement, encode the electronic fluctuations and correlations responsible for covalent bonding. From these density matrices, we develop…
The definition of order indices for density matrices is extended to finite systems. This makes it possible to characterize the level of ordering in such finite systems as macromolecules, nanoclusters, quantum dots, or trapped atoms. The…
This paper introduces a new representation method that is mainly based on chemical bonds among atoms in materials. Each chemical bond and its surrounded atoms are considered as a unified unit or a local structure that is expected to reflect…
Atom probe tomography is frequently employed to characterize the elemental distribution in solids with atomic resolution. Here we review and discuss the potential of this technique to locally probe chemical bonds. Two processes characterize…
We analyze two-particle binding factors of H2, LiH, and HeH+ molecules/ions with the help of our original exact diagonalization ab intio (EDABI) approach. The interelectronic correlations are taken into account rigorously within the second…
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 study alchemical atomic energy partitioning as a method to estimate atomisation energies from atomic contributions which are defined in physically rigorous and general ways through use of the uniform electron gas as a joint reference. We…
Segregation is a popular phenomenon. It has considerable effects on material performance. To the author's knowledge, there is still no automated objective quantitative indicator for segregation. In order to full fill this task, segregation…
The electronic properties of one-dimensional clusters of N atoms or molecules have been studied. The model used is similar to the Kronig-Penney model with the potential offered by each ion being approximated by an attractive delta function.…
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…
Density-functional calculations are used to clarify the role of an ultrathin LiF layer on Al electrodes used in molecular electronics. The LiF layer creates a sharp density of states (DOS), as in a scanning-tunneling microscope (STM) tip.…
Approximate molecular calculations via standard Kohn-Sham Density Functional Theory are exactly reproduced by performing self-consistent calculations on isolated fragments via Partition Density Functional Theory [Phys. Rev. A 82, 024501…
Atomic packing is an important metric for characterizing protein structures, as it significantly influences various features including the stability, the rate of evolution and the functional roles of proteins. Packing in protein structures…
Reporting extensions of a recently developed approach to density functional theory with correct long-range be-havior (Phys. Rev. Lett. 94, 043002 (2005)). The central quantities are a splitting functional gamma[n] and a complementary…
The ability of metal adsorption to transfer charge to the surface of single molecular carbon sheets is explored in this paper. Though other metals are considered we basically will deal with Lithium We concentrate on fairly small sheets and…