相关论文: Requirements for very high temperature Kohn-Sham d…

We have performed orbital free ab initio molecular dynamics simulations in order to study the thermal behaviour of two open surfaces of solid metallic systems, namely the (110) face of fcc Al and the (10-10) face of hcp Mg. Our results…

Active thermal control is crucial in achieving the required accuracy and throughput in many industrial applications, e.g., in the medical industry, high-power lighting industry, and semiconductor industry. Thermoelectric Modules (TEMs) can…

Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…

Given a set of Kohn-Sham orbitals from an insulating system, we present a simple, robust, efficient and highly parallelizable method to construct a set of, optionally orthogonal, localized basis functions for the associated subspace. Our…

We resolve a fundamental issue associated with the conventional Kohn-Sham formulation of real-time time-dependent density functional theory. We show that unphysical multielectron excitations, generated during time propagation of the…

In this paper, we study finite dimensional approximations of Kohn-Sham models, which are widely used in electronic structure calculations. We prove the convergence of the finite dimensional approximations and derive the a priori error…

As the demand for computational power increases, high-bandwidth memory (HBM) has become a critical technology for next-generation computing systems. However, the widespread adoption of HBM presents significant thermal management challenges,…

Macroscopic simulations of dense plasmas rely on detailed microscopic information that can be computationally expensive and is difficult to verify experimentally. In this work, we delineate the accuracy boundary between microscale…

Modeling many-body quantum systems with strong interactions is one of the core challenges of modern physics. A range of methods has been developed to approach this task, each with its own idiosyncrasies, approximations, and realm of…

We study the occupation numbers and number fluctuations of ultra-cold atoms in deep optical lattices for finite temperatures within the Bose-Hubbard model. Simple analytical expressions for the mean occupation number and number fluctuations…

We present a rigorous formulation of generalized Kohn-Sham density-functional theory. This provides a straightforward Kohn-Sham description of many-body systems based not only on particle-density but also on any other observable. We…

The Kohn-Sham scheme of density functional theory is one of the most widely used methods to solve electronic structure problems for a vast variety of atomistic systems across different scientific fields. While the method is fast relative to…

We study finite temperature properties of a generic spin-orbital model relevant to transition metal compounds, having coupled quantum Heisenberg-spin and Ising-orbital degrees of freedom. The model system undergoes a phase transition,…

This paper presents a study of accuracy issues in thermal modeling of high power LED modules on system level. Both physical as well as numerical accuracy issues are addressed. Incorrect physical assumptions may result in seemingly correct,…

Modeling high temperature (10's or 100's of eV), dense plasmas is challenging due to the multitude of non-negligible physical effects including significant partial ionization and multi-site effects. These effects cause the breakdown or…

By introducing a set of auxiliary equations representing a many-body system, we have derived an extension of the Kohn-Sham scheme for the density functional theory. These equations consist of a Kohn-Sham-type equation determining…

As a proof of principle, self-consistent Kohn--Sham calculations are performed with the exact exchange-correlation functional. Finding the exact functional for even one trial density requires solving the interacting Schr\"odinger equation…

Accurately modeling dense plasmas over wide ranging conditions of pressure and temperature is a grand challenge critically important to our understanding of stellar and planetary physics as well as inertial confinement fusion. In this work,…

In the density functional (DF) theory of Kohn and Sham, the kinetic energy of the ground state of a system of noninteracting electrons in a general external field is calculated using a set of orbitals. Orbital free methods attempt to…

First-principles calculations based on density functional theory have been widely used in studies of the structural, thermoelastic, rheological, and electronic properties of earth-forming materials. The exchange-correlation term, however,…