Related papers: Simulation of the electrocaloric effect based on f…
Simulating the full dynamics of a quantum field theory over a wide range of energies requires exceptionally large quantum computing resources. Yet for many observables in particle physics, perturbative techniques are sufficient to…
Electron heating in an ultracold neutral plasma is modeled using classical molecular dynamics simulations in the presence of an externally applied magnetic field. A sufficiently strong magnetic field is found to reduce disorder induced…
Thermal cooling mechanisms of human exposed to electromagnetic (EM) radiation are studied in detail. The electromagnetic and thermal co-simulation method is utilized to calculate the electromagnetic and temperature distributions. Moreover,…
Beyond the dielectric continuum description initiated by Marcus theory, the nowadays standard theoretical approach to study electron transfer (ET) reactions in solution or at interfaces is to use classical force field or ab initio Molecular…
In this article we review results of computer simulation of glasses carried out using first principles approaches, notably density functional theory. We start with a brief introduction to this method and compare the pros and cons of this…
Ferroelectric perovskite oxides possess a large electrocaloric (EC) effect, but usually at high temperatures near the ferroelectric/paraelectric phase transition temperature, which limits their potential application as next-generation…
Application of a negative field on a positively poled ferroelectric sample can enhance the electrocaloric cooling and appears as a promising method to optimize the electrocaloric cycle. Experimental measurements show that the maximal…
The ability to cool single ions, atomic ensembles, and more recently macroscopic degrees of freedom down to the quantum groundstate has generated considerable progress and perspectives in Basic and Technological Science. These major…
We describe the software package SPEX, which allows first-principles calculations of quasiparticle and collective electronic excitations in solids using techniques from many-body perturbation theory. The implementation is based on the…
We demonstrate a technique for performing stochastic simulations of conditional master equations. The method is scalable for many quantum-field problems and therefore allows first-principles simulations of multimode bosonic fields…
As an aid to the development of hydrogen separation membranes, we predict the temperature dependent phase diagrams using first principles calculations combined with thermodynamic principles. Our method models the phase diagram without…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
Using the newly introduced theory of finite-temperature reduced density matrix functional theory, we apply the first-order approximation to the homogeneous electron gas. We consider both collinear spin states as well as symmetry broken…
First principles calculations based on density functional theory, with generalised gradient corrections and ultrasoft pseudopotentials, have been used to simulate solid and liquid aluminium in direct coexistence at zero pressure.…
This paper presents an extremum seeking control (ESC) method for cooling tower fans to minimize overall power consumption of a chilled water plant system. Simulation studies across different climate locations demonstrate energy savings of…
In this work, we investigate the temperature-dependent behavior of the pure (undoped) Cu(100) surface using first-principles calculations within the Density Functional Theory framework. One of the main objectives is to determine whether the…
A numerical model based on Finite Element Method (FEM) has been developed to simulate the electrical properties of RPC utilizing the law of current conservation. It has been used to systematically investigate the effect of the electrical as…
We study first-order electroweak phase transitions nonperturbatively, assuming any particles beyond the Standard Model are sufficiently heavy to be integrated out at the phase transition. Utilising high temperature dimensional reduction, we…
We investigate the accuracy and efficiency of the semiclassical Frozen Gaussian method in describing electron dynamics in real time. Model systems of two soft-Coulomb-interacting electrons are used to study correlated dynamics under…
In this work, the thermionic cooling effect during thermionic discharges with parallel plate electrodes at 1 Torr is investigated. Time-resolved observation of electron emission and surface temperature is realized in addition to the typical…