Related papers: The Uniform Electron Gas at Warm Dense Matter Cond…
Realizing the potential for predictive density functional calculations of matter under extreme conditions depends crucially upon having an exchange-correlation (XC) free energy functional accurate over a wide range of state conditions.…
Analytical expressions are given for the static structure factor S(k) and the pair correlation function g(r) for uniform ideal Bose-Einstein and Fermi-Dirac gases for all temperatures. In the vicinity of Bose Einstein condensation (BEC)…
A modification of an embedded-atom method (EAM)-type potential is proposed for a quantitative description of equilibrium and non-equilibrium properties of metal systems within the molecular-dynamics framework. The modification generalizes…
We calculate the free energy, entropy and pressure of the Quark Gluon Plasma (QGP) at finite temperature and density with a given fraction of spin-up and spin-down quarks using a MIT bag model with corrections up to ${\cal O} (g^4 \ln…
Phase change materials (PCMs) are well-known for their reversible and rapid switching between crystalline and amorphous phases through thermal excitations mediated by strong electrical or laser pulses. This crystal-to-amorphous transition…
The recently derived Fourier--Matsubara expansion of imaginary--time correlation functions comprises an exact result of linear response theory for finite-temperature quantum many-body systems. In its density--density version, the expansion…
Using Quantum Monte Carlo (QMC) calculations, we investigate the insulator-metal transition observed in liquid hydrogen at high pressure. Below the critical temperature of the transition from the molecular to the atomic liquid, the…
We extract the leading effective range corrections to the equation of state of the unitary Fermi gas from ab initio fixed-node quantum Monte Carlo (FNQMC) calculations in a periodic box using a density functional theory (DFT), and show them…
Warm dark matter (WDM) of order keV mass may be able to resolve the disagreement between structure formation in cold dark matter simulations and observations. The detailed properties of WDM will depend upon its energy distribution, in…
We propose a model intended to qualitatively capture the electron-electron interaction physics of two-dimensional electron gases formed near transition-metal oxide heterojunctions containing $t_{2g}$ electrons with a density much smaller…
We demonstrate that the energy density of an accelerated fermion gas evaluated within quantum statistical approach in Minkowski space is related to a quantum correction to the vacuum expectation value of the energy-momentum tensor in a…
We investigate the convergence of coupled-cluster correlation energies and related quantities with respect to the employed basis set size for the uniform electron gas to gain a better understanding of the basis set incompleteness error. To…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
The Density Matrix Renormalization Group (DMRG) has become a powerful numerical method that can be applied to low-dimensional strongly correlated fermionic and bosonic systems. It allows for a very precise calculation of static, dynamic and…
Intensive search for a proper and realistic equations of state (EOS) is still continued for studying the phase diagram existing between quark gluon plasma (QGP) and hadron gas (HG) phases. Lattice calculations provide such EOS for the…
It is now possible to study experimentally the combined effect of disorder and interactions in cold atom physics. Motivated by these developments we investigate the dynamics around the metal-insulator transition (MIT) in a one-dimensional…
We propose an energy-stable parametric finite element method (ES-PFEM) for simulating solid-state dewetting of thin films in two dimensions via a sharp-interface model, which is governed by surface diffusion and contact line (point)…
Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…
The advent of short-pulse lasers, nanotechnology, as well as shock-wave techniques have created new states of matter (e.g., warm dense matter) that call for new theoretical tools. Ion correlations, electron correlations as well as bound…
Electron-ion interactions play a central role for the energy relaxation processes and ultra-fast structure dynamics in laser-heated matter. The accurate prediction of the electron-ion energy exchange in a transient excited two-temperature…