Related papers: Understanding electron correlation energy through …
Electron density and electron momentum density, while independently tractable experimentally, bear no direct connection without going through the many-electron wave function. However, invoking a variant of the constrained-search formulation…
A new statistical model for the combined effects of decoherence, energy redistribution and dissipation on electron transport in large quantum systems is introduced. The essential idea is to consider the electron phase information to be lost…
While in principle exact, Kohn-Sham density functional theory -- the workhorse of computational chemistry -- must rely on approximations for the exchange-correlation functional. Despite staggering successes, present-day approximations still…
Determination of the high density behavior of the symmetry energy through the simultaneous measurement of elliptic flow excitation functions of neutrons, protons and light clusters is proposed. The elliptic flow developed in relativistic…
In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…
Using an end-to-end differentiable implementation of the Kohn-Sham self-consistent field equations, we obtain an accurate neural network-based exchange and correlation (XC) functional of the electronic density. The functional is optimized…
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 address the effects of chain connectivity on electrostatic fluctuations in polyelectrolyte solutions using a field-theoretic, renormalized Gaussian fluctuation (RGF) theory. As in simple electrolyte solutions (Z.-G. Wang, Phys. Rev. E.…
An accurate determination of the electron correlation energy is essential for describing the structure, stability, and function in a wide variety of systems, ranging from gas-phase molecular assemblies to condensed matter and…
The ground-state energy and the density correlation function of the electron liquid in a thin one-dimensional wire are computed. The calculation is based on an approximate mapping of the problem with a realistic Coulomb interaction law onto…
In this paper, we present the rigorous expression of the ground state energy and study the phase transition of the three-dimensional homogeneous electron gas by the eigenfunctional theory. The ground state energy is decided completely by…
The confining transition from asymptotically free partons to hadrons remains one of the most mysterious aspects of Quantum Chromodynamics. With the wealth of high quality jet substructure data we can hope to gain new experimental insights…
Particle-particle correlation functions in ionic systems control many of their macroscopic properties. In this work, we use stochastic density functional theory to compute these correlations, and then we analyze their long-range behavior.…
We demonstrate that electrons can be efficiently accelerated to high energy in spatially non-uniform, intense laser fields. Laser non-uniformities occur when a perfect plane wave reflects off a randomly perturbed surface. By solving for…
Solvation effect might have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum neglecting the role of the solvent or using continuum solvent model ignoring its…
In this chapter, we provide a review of ground-state Kohn-Sham density-functional theory of electronic systems and some of its extensions, we present exact expressions and constraints for the exchange and correlation density functionals,…
We develop a theory of thermal transport of weakly interacting electrons in quantum wires. Unlike higher-dimensional systems, a one-dimensional electron gas requires three-particle collisions for energy relaxation. The fastest relaxation is…
We consider the problem of interacting electrons constrained to move on a fluctuating one-dimensional string. An effective low-energy theory for the electrons is derived by integrating out the string degrees of freedom to lowest order in…
We report the successful adaptation of the quasi-boson approximation, a technique traditionally employed in nuclear physics, to the analysis of the two-dimensional electron gas. We show that the correlation energy estimated from this…
A few approximate schemes to solve the Hedin equations self-consistently introduced in (Phys. Rev. B 94, 155101 (2016)) are explored and tested for the 3D electron gas at metallic densities. We calculate one electron spectra, dielectric…