相关论文: Ethane-xenon mixtures under shock conditions
Strong light-matter coupling enables hybrid states in which photonic and electronic degrees of freedom become correlated even in the ground state. While many-body effects in long-range dispersion interactions are known to reshape electronic…
Recent measurements of the reaction d(d,p)t in metallic environments at very low energies performed by different experimental groups point to an enhanced electron screening effect. However, the resulting screening energies differ strongly…
Thermophysical properties of hydrogen, helium, and hydrogen-helium mixtures have been investigated in the warm dense matter regime at electron number densities ranging from $6.02\times10^{29}\sim2.41\times10^{30}$/m$^{3}$ and temperatures…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
Quantum molecular dynamic simulations are introduced to study the shock compressed oxygen. The principal Hugoniot points derived from the equation of state agree well with the available experimental data. With the increase of pressure,…
A direct observation of the deuteron-deuteron (DD) fusion reaction at thermal meV energies, although theoretically possible, is not succeeded up to now. The electron screening effect that reduces the repulsive Coulomb barrier between…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
High-fidelity shock experiments were performed on copper powders with controlled porosity via improved target fabrication and assembly. Optical velocimetry and multi-channel pyrometry were used to obtain Hugoniot data, isentropic release…
The microscopic composition and properties of matter at super-saturation densities have been the subject of intense investigation for decades. The scarcity of experimental and observational data has lead to the necessary reliance on…
We report a theoretical study of the effects of electronic correlations, magnetic properties, and chemical bonding in the recently synthesized high-pressure orthorhombic phase of FeN$_2$ using the DFT+dynamical mean-field theory approach.…
Density fitting is used throughout quantum chemistry to simplify the electron-electron interaction energy (EE). A fundamental property of quantum chemistry, and DFT in particular, is that a variational principle connects the EE to a…
A short review of correlated electrons in molecular systems has been performed. Main attention has been focussed on ET salts, which are the d=2 systems. They show the Mott transition in high temperatures and the transition from the…
We perform density functional theory (DFT) calculations of five solid phases and the liquid phase of tin. The calculations include cold curves of the five solid phases, phonon calculations in the quasi-harmonic approximation over a range of…
We present a study on the kinetics of xenon desorption from single-wall carbon nanotube (SWNT) bundles using thermal desorption spectroscopy (TDS). TD-spectra from SWNT samples show a broad desorption feature peaked at significantly higher…
The experimental determination of freeze-out temperatures and densities from the yields of light elements emitted in heavy ion collisions is discussed. Results from different experimental approaches are compared with those of model…
We have examined cobalt based valence tautomer molecules such as Co(SQ)$_2$(phen) using density functional theory (DFT) and variational configuration interaction (VCI) approaches based upon a model Hamiltonian. Our DFT results extend…
In a recent paper (Chabrier et al. 2019), we have derived a new equation of state (EOS) for dense hydrogen/helium mixtures which covers the temperature-density domain from solar-type stars to brown dwarfs and gaseous planets. This EOS is…
Cluster formation is a fundamental aspect of the equation of state (EOS) of warm and dense nuclear matter such as can be found in supernovae (SNe). Similar matter can be studied in heavy-ion collisions (HIC). We use the experimental data of…
Using molecular dynamics (MD) with classical interaction potentials we present calculations of thermal conductivity and heat transport in crystals and glasses. Inducing shock waves and heat pulses into the systems we study the spreading of…
We study mixed state entanglement measures in a higher dimensional $T\bar{T}$ deformed field theory at finite temperature. The holographic dual is described by AdS$_{d+1}$ black brane geometry with a finite cutoff. We compute the…