Related papers: First principles reactive simulation for equation …
We present the first successful functional renormalization group(FRG)-aided density-functional (DFT) calculation of the equation of state (EOS) of an infinite nuclear matter (NM) in (1+1)-dimensions composed of spinless nucleons. We give a…
Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
One of the greatest challenges when designing new technologies that make use of non-trivial quantum materials is the difficulty associated with predicting material-specific properties, such as critical temperature, gap parameter, etc. There…
We have performed first-principles molecular-dynamics simulations based on density-functional theory to study the thermophysical properties of ethane under extreme conditions. We present new results for the equation of state of fluid ethane…
We investigate the equation of states of the $\beta$-polymorph of cyclotetramethylene tetranitramine (HMX) energetic molecular crystal using DFT-D2, a first-principles calculation based on density functional theory (DFT) with van der Waals…
The properties of electrons in matter are of fundamental importance. They give rise to virtually all molecular and material properties and determine the physics at play in objects ranging from semiconductor devices to the interior of giant…
Recent path-integral Monte Carlo and quantum molecular dynamics simulations have shown that computationally efficient average-atom models can predict thermodynamic states in warm dense matter to within a few percent. One such…
We develop a combined theoretical and experimental method for estimating the amount of heating that occurs in metallic nanoparticles that are being imaged in an electron microscope. We model the thermal transport between the nanoparticle…
In the framework of density functional theory (DFT) simulations of molecules and materials, anharmonic terms of the potential energy surface are commonly computed numerically, with an associated cost that rapidly increases with the size of…
Macroscale continuum mechanics simulations rely on material properties stemming from the microscale, which are normally described using phenomenological equations of state (EOS). A method is proposed for the automatic generation of…
We construct the equation of state (EOS) of nuclear matter at finite temperature and density with various proton fractions within the relativistic mean field (RMF) theory for the use in the supernova simulations. The Thomas-Fermi…
Singlet fission (SF) is a multi-exciton generation process that could be harnessed to improve the efficiency of photovoltaic devices. Experimentally, systems derived from the pentacene molecule have been shown to exhibit ultrafast SF with…
A metamodeling for the nucleonic equation of state (EOS), inspired from a Taylor expansion around the saturation density of symmetric nuclear matter, is proposed and parameterized in terms of the empirical parameters. The present knowledge…
In this work, we present a software package in Python for high-throughput first-principles calculations of thermodynamic properties at finite temperatures, which we refer to as DFTTK (Density Functional Theory Tool Kit). DFTTK is based on…
The application of deep neural networks (DNNs) holds considerable promise as a substitute for the direct integration of chemical source terms in combustion simulations. However, challenges persist in ensuring high precision and…
The predictive simulation of molecular liquids requires models that are not only accurate, but computationally efficient enough to handle the large systems and long time scales required for reliable prediction of macroscopic properties. We…
Orbital-free density functional theory (OFDFT) offers a challenging way of electronic-structure calculations scaled as $\mathcal{O}(N)$ computation for system size $N$. We here develop a scheme of the OFDFT calculations based on the…
In the current study, the influence of turbulent mixing and local reaction rates on deflagration to detonation transition (DDT) was investigated using a state-of-the-art large eddy simulation (LES) strategy. Specifically, detonation…
We study Pb+Pb collisions at 158 A GeV/c using a hydrodynamical approach. We test different equations of state (EoSs) and different initial conditions and show that there are more than one initial state for each EoS which reproduce the…