Related papers: A new approach to local hardness
Locality is a fundamental principle used extensively in program and system optimization. It can be measured in many ways. This paper formalizes the metrics of locality into a measurement theory. The new theory includes the precise…
We propose a new method to analyze fluctuations in the strength function phenomena in highly excited nuclei. Extending the method of multifractal analysis to the cases where the strength fluctuations do not obey power scaling laws, we…
Over the past two decades, many studies in the Density Functional Theory context revealed new aspects and properties of strongly correlated superfluid quantum systems in numerous configurations that can be simulated in experiments. This was…
Based on an analysis of the short range chemical environment of each atom in a system, standard machine learning based approaches to the construction of interatomic potentials aim at determining directly the central quantity which is the…
Quantitatively accurate electronic structure calculations rely on the proper description of electron correlation. A judicious choice of the approximate quantum chemistry method depends upon the importance of dynamic and nondynamic…
The Hohenberg-Kohn theorem, a cornerstone of electronic density functional theory, concerns uniqueness of external potentials yielding given ground densities of an ${\mathcal N}$-body system. The problem is rigorously explored in a universe…
Density functional theory (DFT) is used in thousands of papers each year, yet lack of universality reduces DFT's predictive capacity, and functionals may produce energy-density imbalances. The absolute electronegativity (\chi) and hardness…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
We derive a new formulation to calculate the excess chemical potential of a fraction of $N_1$ particles interacting with $N_2$ particles of a different species. The excess chemical potential is calculated numerically from first principles…
The Local Molecular Field Theory (LMF) developed by Weeks and co-workers has proved successful for treating the structure and thermodynamics of a variety of non-uniform liquids. By reformulating LMF in terms of one-body direct correlation…
We present a general multi-component density functional theory in which electrons and nuclei are treated completely quantum mechanically, without the use of a Born-Oppenheimer approximation. The two fundamental quantities in terms of which…
We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…
For the kinetic energy of 1d model finite systems the leading corrections to local approximations as a functional of the potential are derived using semiclassical methods. The corrections are simple, non-local functionals of the potential.…
A fundamental problem in quantum thermodynamics is to properly quantify the work extractable from out-of-equilibrium systems. While for closed systems, maximum quantum work extraction is defined in terms of the ergotropy functional, this…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
Local solutions for variational and quasi-variational inequalities are usually the best type of solutions that could practically be obtained when in case of lack of convexity or else when available numerical techniques are too limited for…
A new electronic structure principle, viz. the minimum magnetizability principle (MMP) has been proposed and also has been verified through ab initio calculations, to extend the domain of applicability of the conceptual density functional…
The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We construct a meta-GGA density functional for the exchange-correlation…
In the full quantum theory, the energy of a many-body quantum system with a given one-body density is described by the Levy-Lieb functional. It is exact, but very complicated to compute. For practical computations, it is useful to introduce…
The electronic structure near defects (such as impurities) in superconductors is explored using a new, fully self-consistent technique. This technique exploits the short-range nature of the impurity potential and the induced change in the…