Journal ArticleDOI
Electronegativity: The density functional viewpoint
TLDR
The concept of electronegativity is defined in this paper as the negative of the chemical potential (the Lagrange multiplier for the normalization constraint) in the Hohenberg-Kohn density functional theory of the ground state: χ =−μ=−(∂E/∂N)v.Abstract:
Precision is given to the concept of electronegativity. It is the negative of the chemical potential (the Lagrange multiplier for the normalization constraint) in the Hohenberg–Kohn density functional theory of the ground state: χ=−μ=−(∂E/∂N)v. Electronegativity is constant throughout an atom or molecule, and constant from orbital to orbital within an atom or molecule. Definitions are given of the concepts of an atom in a molecule and of a valence state of an atom in a molecule, and it is shown how valence‐state electronegativity differences drive charge transfers on molecule formation. An equation of Gibbs–Duhem type is given for the change of electronegativity from one situation to another, and some discussion is given of certain relations among energy components discovered by Fraga.read more
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Self-interaction correction to density-functional approximations for many-electron systems
John P. Perdew,Alex Zunger +1 more
TL;DR: In this paper, the self-interaction correction (SIC) of any density functional for the ground-state energy is discussed. But the exact density functional is strictly selfinteraction-free (i.e., orbitals demonstrably do not selfinteract), but many approximations to it, including the local spin-density (LSD) approximation for exchange and correlation, are not.
Book
Density-functional theory of atoms and molecules
TL;DR: In this paper, a review of current studies in density functional theory and density matrix functional theory is presented, with special attention to the possible applications within chemistry, including the concept of an atom in a molecule, calculation of electronegativities from the Xα method, pressure, Gibbs-Duhem equation, Maxwell relations and stability conditions.
Journal ArticleDOI
Conceptual density functional theory.
TL;DR: This chapter discusses the development of DFT as a tool for Calculating Atomic andMolecular Properties and its applications, as well as some of the fundamental and Computational aspects.
Journal ArticleDOI
Density Functional Theory of Electronic Structure
TL;DR: In this article, the current status and trends of approximation methods (local density and generalized gradient approximations, hybrid methods) and the new light which density functional theory has been shedding on important concepts like electronegativity, hardness, and chemical reactivity index are discussed.
Journal ArticleDOI
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
Yusry O. El-Dib,Aidan P. Thompson,H. Metin Aktulga,Richard A. Berger,Dan S. Bolintineanu,W. Michael Brown,Paul Stewart Crozier,Pieter J. in 't Veld,Axel Kohlmeyer,Stan Gerald Moore,Trung Dac Nguyen,Ray Shan,Mark J. Stevens,Julien Tranchida,Christian Robert Trott,Steven J. Plimpton +15 more
TL;DR: Several of the fundamental algorithms used in LAMMPS are described along with the design strategies which have made it flexible for both users and developers, and some capabilities recently added to the code which were enabled by this flexibility are highlighted.
References
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Journal ArticleDOI
Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
Journal ArticleDOI
Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction
TL;DR: In this article, the authors define a set of generalized density matrices for the Hermitean density matrix of order $k, which is further antisymmetric in each set of these indices.
Journal ArticleDOI
Electronegativity. I. Orbital Electronegativity of Neutral Atoms
Jurgen. Hinze,H. H. Jaffe +1 more
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