Related papers: First principles simulations of dense hydrogen
This work describes a new 1D hybrid approach for modeling atmospheric pressure discharges featuring complex chemistry. In this approach electrons are described fully kinetically using Particle-In-Cell/Monte-Carlo (PIC/MCC) scheme, whereas…
Direct fermionic path-integral Monte-Carlo simulations of strongly coupled hydrogen are presented. Our results show evidence for the hypothetical plasma phase transition. Its most remarkable manifestation is the appearance of metallic…
We present a scheme to construct model potentials, with parameters computed from first principles, for large-scale lattice-dynamical simulations of materials. Our method mimics the traditional solid-state approach to the investigation of…
The need for improved engine efficiencies has motivated the development of high-pressure combustion systems, in which operating conditions achieve and exceed critical conditions. Associated with these conditions are large thermodynamic…
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…
Warm Dense Matter lies at the frontier between condensed matter and plasma, and plays a central role in various fields ranging from planetary science to inertial confinement fusion. Improving our understanding of this regime requires…
Optically and magnetically active point defects in semiconductors are interesting platforms for the development of solid-state quantum technologies. Their optical properties are usually probed by measuring photoluminescence spectra, which…
Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…
Amorphous alumina is employed ubiquitously as a high-dielectric-constant material in electronics, and its thermal-transport properties are of key relevance for heat management in electronic chips and devices. Experiments show that the…
High-throughput methods enable accelerated discovery of novel materials in complex systems such as high-entropy alloys, which exhibit intricate phase stability across vast compositional spaces. Computational approaches, including Density…
We present two methods for computing the dynamic structure factor for warm dense hydrogen without invoking either the Born-Oppenheimer approximation or the Chihara decomposition, by employing a wave-packet description that resolves the…
Quantitative spectroscopy of molecular hydrogen has generated substantial demand, leading to the accumulation of diverse elementary-process data encompassing radiative transitions, electron-impact transitions, predissociations, and…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
Pore-scale simulations accurately describe transport properties of fluids in the subsurface. These simulations enhance our understanding of applications such as assessing hydrogen storage efficiency and forecasting CO$_2$ sequestration…
We examine the physical parameters that affect the accumulation of gas in molecular clouds to high column densities where the formation of stars takes place. In particular, we analyze the dense gas mass fraction (DGMF) in a set of…
Liquid water is fundamentally important, and its accurate computer simulation has been the driving force for myriad methodological developments. Ab initio molecular dynamics with forces obtained from density functional theory (DFT) is now a…
In the present work we compare reliability of several most widely used reduced detailed chemical kinetic schemes for hydrogen-air and hydrogen-oxygen combustible mixtures. The validation of the schemes includes detailed analysis of 0D and…
Electronic coherences can be leveraged to control molecular dynamics, but such control is limited by ultrafast decoherence driven by coupling between electronic excitations and molecular vibrations. With the goal of understanding and…
Ever since modeling has become a mature part of proton exchange membrane fuel cell (PEMFC) research and development, it has been plagued by significant uncertainty lying in the detailed knowledge of material properties required.…
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…