Related papers: First-Principles Simulations of Warm Dense Lithium…
In search of the ferromagnetic insulators for spintronic device applications, we have studied the electronic, optical, and magnetic properties ofLa2CrNiO6(LCNO) using the first principle density functional theory (DFT)and monte carlo…
Motivated by the very low diffusivity recently found in ab initio simulations of liquid water, we have studied its dependence with temperature, system size, and duration of the simulations. We use ab initio molecular dynamics (AIMD),…
Simulations in the warm dense matter regime using finite temperature Kohn-Sham density functional theory (FT-KS-DFT), while frequently used, are computationally expensive due to the partial occupation of a very large number of high-energy…
We present the first calculations of the inelastic part of the dynamical structure factor (DSF) for warm dense matter (WDM) using Time-Dependent Orbital-Free Density Functional Theory (TD-OF-DFT) and Mixed-Stochastic-Deterministic (mixed)…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
The properties of hot dense helium at megabar pressures were studied with two first-principles computer simulation techniques, path integral Monte Carlo and density functional molecular dynamics. The simulations predicted that the…
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…
Untangling the relationship between reactions, mass transfer, and temperature within lithium-ion batteries enables control approaches that mitigate thermal hot spots and slow degradation. Here, we develop an efficient physics-based…
We present calculations of frequency-dependent complex dielectric function of dense aluminum plasma by quantum molecular dynamics method for temperatures up to 20 kK. Analysis shows that the dependencies for real and imaginary parts can be…
Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…
We present a variational density matrix approach to the thermal properties of interacting fermions in the continuum. The variational density matrix is parametrized by a permutation equivariant many-body unitary transformation together with…
Liquid metals at extreme pressures and temperatures are widely interested in the high-pressure community. Based on density functional theory molecular dynamics, we conduct first-principles investigations on the equation of state (EOS) and…
We assess the accuracy of common hybrid exchange-correlation (XC) functionals (PBE0, PBE0-1/3, HSE06, HSE03, and B3LYP) within Kohn-Sham density functional theory (KS-DFT) for the harmonically perturbed electron gas at parameters relevant…
The recently developed density matrix quantum Monte Carlo (DMQMC) algorithm stochastically samples the N -body thermal density matrix and hence provides access to exact properties of many-particle quantum systems at arbitrary temperatures.…
We present a novel methodology to compute relaxed dislocations core configurations, and their energies in crystalline metallic materials using large-scale \emph{ab-intio} simulations. The approach is based on MacroDFT, a coarse-grained…
The static electrical conductivity of non-ideal, dense, partially ionized helium plasma was calculated over a wide range of plasma parameters: temperatures $1\cdot 10^{4}\textrm{K} \lesssim T \lesssim 1\cdot 10^{5}\textrm{K}$ and mass…
We present a study of hydrogen at pressures higher than molecular dissociation using the Coupled Electron-Ion Monte Carlo method. These calculations use the accurate Reptation Quantum Monte Carlo method to estimate the electronic energy and…
The uniform electron gas (UEG) at finite temperature is of key relevance for many applications in dense plasmas, warm dense matter, laser excited solids and much more. Accurate thermodynamic data for the UEG are an essential ingredient for…
Mixtures of light elements with heavy elements are important in inertial confinement fusion and planetary science. We explore the physics of molecular scale mixing through a validation study of equation of state (EOS) properties. Density…
We present computational results and tables of the equation-of-state, thermodynamic properties, and shock Hugoniot for hot dense fluid deuterium. The present results are generated using a recently developed chemical model that takes into…