相关论文: Electrostatic considerations affecting the calcula…
The formation of the beam halo in charged particle accelerators is studied in the framework of a stochastic-hydrodynamic model for the collective motion of the particle beam. In such a stochastic-hydrodynamic theory the density and the…
We introduce a general, variational scheme applied to Kohn-Sham density functional theory that allows for partitioning of the ground-state density matrix into distinct spectral domains, each of which spanned by an independent diagonal…
Inherent structure theory is used to discover strong connections between simple characteristics of protein structure and the energy landscape of a Go model. The potential energies and vibrational free energies of inherent structures are…
We develop a microscopic theory to analyze the phase behaviour and compute correlation functions of dense assemblies of soft repulsive particles both at finite temperature, as in colloidal materials, and at vanishing temperature, a…
Electrochemical energy systems rely on particulate porous electrodes to store or convert energies. While the three-dimensional porous structures were introduced to maximize the interfacial area for better overall performance of the system,…
Wet particle separation is widely used in mineral processing and plastic recycling to separate mixtures of particulate materials into further usable fractions due to density differences. This work presents efforts aiming to numerically…
The universal functional of Hohenberg-Kohn is given as a coupling-constant integral over the density as a functional of the potential. Conditions are derived under which potential-functional approximations are variational. Construction via…
The density profiles of dark matter haloes can potentially probe dynamics, fundamental physics, and cosmology, but some of the most promising signals reside near or beyond the virial radius. While these scales have recently become…
The halo model is a theoretically and empirically well-motivated framework for predicting the statistics of the nonlinear matter distribution in the Universe. However, current incarnations of the halo model suffer from two major…
We introduce a new approach to density functional theory based on kinetic theory, showing that the Kohn-Sham equations can be derived as a macroscopic limit of a suitable Boltzmann kinetic equation in the limit of small mean free path…
It is known that the asymptotic decay of the electron density $n(\br)$ outside a molecule is informative about its first ionization potential $I_0$, $n(|\br|\to\infty) \sim \text{exp}(-2\sqrt{2I_0}\,r)$. This dictates the orbital energy of…
We generalize the exact strong-interaction limit of the exchange-correlation energy of Kohn-Sham density functional theory to open systems with fluctuating particle numbers. When used in the self-consistent Kohn-Sham procedure on…
Novel sampling algorithms can significantly impact open questions in computational biology, most notably the in silico protein folding problem. By using computational methods, protein folding aims to find the three-dimensional structure of…
We make a distinction between the spectroscopic and the mesoscopic conductance of closed systems. We show that the latter is not simply related to the Landauer conductance of the corresponding open system. A new ingredient in the theory is…
The density functional theory is extended to account for self-bound systems. To this end the Hohenberg-Kohn theorem is formulated for the intrinsic density and a Kohn-Sham like procedure for an $N$--body system is derived using the…
In recent years, optical and electronic properties of metal-organic frameworks (MOFs) have increasingly shifted into the focus of interest of the scientific community. Here, we discuss a strategy for conveniently tuning these properties…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
Numerical simulation is an important tool to help us understand the process of structure formation in the universe. However many simulation results of cold dark matter (CDM) halos on small scale are inconsistent with observations: the…
We study dark energy cosmological models, extensions of the standard model of particles, characterized by having an extra relativistic energy density at very early times, and that rapidly dilute after a phase transition occurs. These models…
In this work we present and evaluate an implementation of the purify-shift-and-project method [J. Chem. Phys. 128, 176101 (2008)] for linear scaling computation of multiple eigenvectors around the homo-lumo gap of the Fock/Kohn-Sham matrix.…