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Fluids and electrolytes under confinement in single-digit nanopores
Confined fluids and electrolyte solutions in nanopores exhibit rich and surprising physics
and chemistry that impact the mass transport and energy efficiency in many important …
and chemistry that impact the mass transport and energy efficiency in many important …
Orbital-free density functional theory: An attractive electronic structure method for large-scale first-principles simulations
Kohn–Sham Density Functional Theory (KSDFT) is the most widely used electronic structure
method in chemistry, physics, and materials science, with thousands of calculations cited …
method in chemistry, physics, and materials science, with thousands of calculations cited …
The analysis of electron densities: From basics to emergent applications
The electron density determines all properties of a system of nuclei and electrons. It is both
computable and observable. Its topology allows gaining insight into the mechanisms of …
computable and observable. Its topology allows gaining insight into the mechanisms of …
Cobalt-embedded hierarchically-porous hollow carbon microspheres as multifunctional confined reactors for high-loading Li-S batteries
The shuttle effect of dissolved polysulfides migrating to and depositing on anodes often
leads to low round-trip efficiency and short cycle life for lithium-sulfur (Li-S) batteries. Herein …
leads to low round-trip efficiency and short cycle life for lithium-sulfur (Li-S) batteries. Herein …
Self-consistent equations including exchange and correlation effects
From a theory of Hohenberg and Kohn, approximation methods for treating an
inhomogeneous system of interacting electrons are developed. These methods are exact for …
inhomogeneous system of interacting electrons are developed. These methods are exact for …
Relativistic Hartree–Bogoliubov theory: static and dynamic aspects of exotic nuclear structure
We present a review of recent applications of self-consistent relativistic mean-field models to
exotic nuclear structure. Based on concepts of non-renormalizable effective relativistic field …
exotic nuclear structure. Based on concepts of non-renormalizable effective relativistic field …
Theory of metal surfaces: charge density and surface energy
The first part of this paper deals with the jellium model of a metal surface. The theory of the
inhomogeneous electron gas, with local exchange and correlation energies, is used. Self …
inhomogeneous electron gas, with local exchange and correlation energies, is used. Self …
Semiclassical approximations in wave mechanics
We review various methods of deriving expressions for quantum-mechanical quantities in
the limit when hslash is small (in comparison with the relevant classical action functions). To …
the limit when hslash is small (in comparison with the relevant classical action functions). To …
Density functional theory
Density functional theory (DFT) finds increasing use in applications related to biological
systems. Advancements in methodology and implementations have reached a point where …
systems. Advancements in methodology and implementations have reached a point where …
Inhomogeneous electron gas
AK Rajagopal, J Callaway - Physical Review B, 1973 - APS
This work is a generalization of the Hohenberg—Kohn—Sham theory of the inhomogeneous
electron gas, with emphasis on spin effects. An argument based on quantum …
electron gas, with emphasis on spin effects. An argument based on quantum …