Related papers: Quantum Electron Dynamics in Helium Ion Injection …
In this work, the tetrahydrofuran (THF) hydrate-water interfacial free energy is determined at $500\,\text{bar}$, at one point of the univariant two-phase coexistence line of the THF hydrate, by molecular dynamics simulation. The Mold…
In the heliosphere, especially in the inner heliosheath, mass-, momentum-, and energy loading induced by the ionization of neutral interstellar species plays an important, but for some species, especially Helium, an underestimated role. We…
We present an approach for reconstructing the distribution of electronic internal quantum pressure in the electronic continuum of solids from the experimental electron density. Using the formalism of the density functional theory, we obtain…
Quantum-chemical processes in liquid environments impact broad areas of science, from molecular biology to geology to electrochemistry. While density-functional theory (DFT) has enabled efficient quantum-mechanical calculations which…
Electron transfer within and between molecules is crucial in chemistry, biochemistry, and energy science. This study describes a quantum simulation method that explores the influence of light polarization on the electron transfer between…
Finite-temperature DFT has become of topical interest, partly due to the increasing ability to create novel states of warm-correlated matter (WCM). Subclasses of WCM are Warm-dense matter (WDM), ultra-fast matter (UFM), and high-energy…
The impact of nucleating gas bubbles in the form of a dispersed gas phase on hydrogen isotope permeation at interfaces between liquid metals, like LLE, and structural materials, like stainless steel, has been studied. Liquid metal to…
Based on the van der Waals density functional theory (vdW-DFT)+U scheme, we carry out the ab initio molecular dynamics (AIMD) study of the interaction dynamics for H$_{2}$ impingement against the stoichiometric PuO$_{2}$(111), the reduced…
In density functional-theoretic studies of photoionized water-based systems, the role of charge localization in proton-transfer dynamics is not well understood. This is due to the inherent complexity in extracting the contributions of…
The real-time-propagation formulation of time-dependent density-functional theory (RT-TDDFT) is an efficient method for modeling the optical response of molecules and nanoparticles. Compared to the widely adopted linear-response TDDFT…
We investigate the electronic properties of an exemplar transition metal impurity in an insulator, with the goal of accurately describing strongly correlated, defect states. We consider iron in aluminum nitride, a material of interest for…
We present a plane-wave basis set implementation of charge constrained density functional molecular dynamics (CDFT-MD) for simulation of electron transfer reactions in condensed phase systems. Following earlier work of Wu et al. Phys. Rev.…
Theoretical studies of photochemical processes require a description of the energy surfaces of excited electronic states, especially near degeneracies, where transitions between states are most likely. Systems relevant to photochemical…
The highly advanced treatment of surfaces as etching and deposition is mainly enabled by the extraordinary properties of technological plasmas. The primary factors that influence these processes are the flux and the energy of various…
Materials used in commercial D-T fusion reactors will be exposed to irradiation and a mixture of helium and hydrogen plasma. Modeling the microstructural evolution of such materials requires the use of large-scale molecular dynamics…
We aim to show the importance of non-elastic excitation and deexcitation processes in $\textrm{He}^{*}(n)+ \textrm{He}(1s^{2})$ collisions with the principal quantum number $n \ge 3$ for helium-rich white dwarf atmospheres. We compare the…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
Quantum simulations of metal surfaces are critical for catalytic innovation. Yet existing methods face a cost-accuracy dilemma: density functional theory is efficient but system-dependent in accuracy, while wavefunction-based theories are…
We employ real-space, real-time time-dependent density functional theory (TDDFT) combined with Ehrenfest dynamics to investigate ultrafast intermolecular relaxation following inner-valence ionization in hydrated pyrrole. This time-dependent…
Superfluidity is a generic feature of various quantum systems at low temperatures and it is in particular important for the description of dynamics of low energy nuclear reactions. The time-dependent density functional theory (TDDFT) is, to…