Related papers: Simple and accurate screening parameters for diele…
Hybrid density functional (HDF) approximations usually deliver higher accuracy than local and semilocal approximations to the exchange-correlation functional, but this comes with drastically increased computational cost. Practical…
Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost are non-self-consistent calculations with hybrid…
This paper describes a method to determine the complex permittivity of a thin dielectric film from finite element analysis and microstrip line measurements. Two transmission line equivalent circuit models were used for the cases of an…
Dipole moments are a simple, global measure of the accuracy of the electron density of a polar molecule. Dipole moments also affect the interactions of a molecule with other molecules as well as electric fields. To directly assess the…
Strongly correlated systems containing d/f-electrons present a challenge to conventional density functional theory (DFT), such as the widely used local density approximation (LDA) or generalized gradient approximation (GGA). In this work,…
Dynamic density functional theory (DDFT) is a promising approach for predicting the structural evolution of a drying suspension containing one or more types of colloidal particles. The assumed free-energy functional is a key component of…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
Koopmans spectral functionals are a powerful extension of Kohn-Sham density-functional theory (DFT) that enable the prediction of spectral properties with state-of-the-art accuracy. The success of these functionals relies on capturing the…
We analyze the structure of the Fundamental Measure Theory for the free energy density functional of hard sphere mixtures. A comparative study of the different versions of the theory, and other density functional approaches, is done in…
We study various manifestations of structural crossover in the properties of a binary mixture of hard-spheres. For homogeneous mixtures that are sufficiently asymmetric, there is a crossover line in the phase diagram such that for…
Dispersive sum rules constitute long-standing tools for extracting hadron features from QCD. We estimate the systematic uncertainties induced by assuming quark-hadron duality and improve the accuracy of the resulting predictions by…
Using the Runge-Gross theorem that establishes the foundation of Time-dependent Density Functional Theory (TDDFT) we prove that for a given electronic Hamiltonian, choice of initial state, and choice of fragmentation, there is a unique…
The standard formulation of the smoothed particle hydrodynamics (SPH) assumes that the local density distribution is differentiable. This assumption is used to derive the spatial derivatives of other quantities. However, this assumption…
Dynamical screening is a key property of charged many-particle systems. Its theoretical description is based on the $GW$ approximation that is extensively applied for ground-state and equilibrium situations but also for systems driven out…
We study the accuracy of the bound-state parameters obtained with the method of dispersive sum rules, one of the most popular theoretical approaches in nonperturbative QCD and hadron physics. We make use of a quantum-mechanical potential…
The Bethe-Salpeter equation (BSE) can provide an accurate description of low-energy optical spectra of insulating crystals - even when excitonic effects are important. However, due to high computational costs it is only possible to include…
Electrochemical hybrid battery models have major potential to enable advanced physics-based control, diagnostic, and prognostic features for next-generation lithium-ion battery management systems. This is due to the physical significance of…
The increased energy and power density required in modern electronics poses a challenge for designing new dielectric polymer materials with high energy density while maintaining low loss at high applied electric fields. Recently, an…
The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…
The bandgap and band bowing parameter of semiconductor alloys are calculated with a fast and realistic approach. The method is a dielectric scaling approximation that is based on a scissor approximation. It adds an energy shift to the…