Related papers: A new approach to local hardness
The traditional approach to establishing a local measure of chemical hardness, by defining a local hardness concept through the derivative of the chemical potential with respect to the electron density, has been found to have limited…
Finding a proper local measure of chemical hardness has been a long-standing aim of density functional theory. The traditional approach to defining a local hardness index, by the derivative of the chemical potential with respect to the…
Density-dependent potentials are frequently used in materials simulations due to their approximate description of many-body effects at minimal computational cost. However, in order to apply such models to multi-component systems, an…
Recent advances in quantum thermodynamics have been focusing on ever more elementary systems of interest, approaching the limit of a single qubit, with correlations, strong coupling and non-equilibrium environments coming into play. Under…
Although continuous symmetry theory has attracted increasing attention in modern chemistry, local symmetry remains under-investigated. As a consequence, the relationship between symmetry and chemical behavior is often obscured, limiting the…
Identifying heterogeneous structures in glasses --- such as localized soft spots --- and understanding structure-dynamics relations in these systems remain major scientific challenges. Here we derive an exact expression for the local…
In this note, we show that the Local Molecular Field theory of Weeks et. al. can be re-derived as an extremum problem for an approximate Helmholtz free energy. Using the resulting free energy as a classical, fluid density functional yields…
Chemical potential is a property which involves the effect of interaction between the components of a system, and it results from the whole system. In this paper, we argue that for two particles which have interacted via their spins and are…
We derive a local approximation for the correlation energy in two-dimensional electronic systems. In the derivation we follow the scheme originally developed by Colle and Salvetti for three dimensions, and consider a Gaussian approximation…
Quantum criticality provides a means to understand the apparent non-Fermi liquid phenomena in correlated electron systems. How to properly describe quantum critical points in electronic systems has however been poorly understood. The issues…
The dissociation of molecules, even the most simple hydrogen molecule, cannot be described accurately within density functional theory because none of the currently available functionals accounts for strong on-site correlation. This problem…
In a recent study by some of us, we have proposed a new measure of the structure of a liquid, the softness of the mean-field caging potential, and shown that it can describe the temperature dependence of the dynamics. In this work, we put…
The definition of the fundamental quantity, the chemical potential, is badly confused in the literature: there are at least three distinct definitions in various books and papers. While they all give the same result in the thermodynamic…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
Quantum correlations in a physical system are usually studied with respect to a unique (fixed) decomposition of the system into subsystems, without fully exploiting the rich structure of the state-space. Here, we show several examples in…
We introduce a functional of the local spectral electron density which can be used to to compute the total energy and the local spectral function of strongly-correlated materials. We illustrate the applicability of the method by using as an…
The exact universal functional of integer charge leads to an extension to fractional charge asymptotically when it is applied to a system made of asymptotically separated densities. The extended functional is asymptotically local and is…
By performing a critical analysis of the fundamental equations of linear-response (LR) formalism in molecules, we explore the interplay between locality of the response density operator and numerical convergence of LR-related quantities. We…
Density functional methods were developed, in which the Coulomb electron-electron interaction is split into a long- and a short-range part. In such methods, one term is calculated using traditional density functional approximations, like…