Related papers: Yukawa Friedel-Tail pair potentials for warm dense…

One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…

Classical density functional theory (cDFT) and dynamical density functional theory (DDFT) are modern statistical mechanical theories for modeling many-body colloidal systems at the one-body density level. The theories hinge on knowing the…

Single ion solvation free energies are one of the most important properties of electrolyte solutions and yet there is ongoing debate about what these values are. Only the values for neutral ion pairs are known. Here, we use DFT interaction…

The analysis of the damage on plasma facing materials (PFM), due to its direct interaction with the plasma environment, is needed to build the next generation of nuclear machines, where tungsten has been proposed as a candidate. In this…

In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…

Application of the ion sphere model (ISM), well known in the context of the one-component-plasma, to estimate thermodynamic properties of model Yukawa systems is discussed. It is shown that the ISM approximation provides fairly good…

The dynamical structure factor (DSF) of strongly coupled ions in dense plasmas with partially and strongly degenerate electrons is investigated. The main focus is on the impact of electronic correlations (non-ideality) on the ionic DSF. The…

Density functional theory (DFT) calculations of charged molecules and surfaces are critical to applications in electro-catalysis, energy materials and related fields of materials science. DFT implementations such as the Vienna ab-initio…

We perform microscopic simulations of the thermal relaxation of warm neutral plasmas of astrophysical importance. Using Molecular Dynamics we study the thermal relaxation of a hot neutral fluid of finite-size neutron-rich ions kept in a…

At finite temperature, the decoupling of heavy Matsubara modes allows a four-dimensional quantum field theory to be matched onto a purely spatial, three-dimensional effective field theory (EFT). This dimensional reduction is a crucial…

Molecular dynamics (MD) simulation, which is considered an important tool for studying physical and chemical processes at the atomic scale, requires accurate calculations of energies and forces. Although reliable energies and forces can be…

Recently, thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] has been demonstrated to be an efficient and accurate electronic structure method for studying the ground-state…

Using molecular dynamics simulations, we perform the first direct tests of three proposed models for the pair correlation functions of strongly coupled plasmas with species of unequal temperature. The models are all extensions of the…

Time-dependent orbital-free density functional theory (TD-OFDFT) is an efficient ab-initio method for calculating the electronic dynamics of large systems. In comparison to standard TD-DFT, it computes only a single electronic state…

We present a formulation and implementation of the DFT+\textit{U} method within the framework of linear combination of numerical atomic orbitals (NAO). Our implementation not only enables single-point total energy and electronic-structure…

In order to solidify the usefulness of metadynamics in studying nucleation of crystals from supercooled liquids, we provide a specific procedure to calculate nucleation free energy barriers. After a pedagogical review of the important…

Ultra-fast laser experiments yield increasingly reliable data on warm-dense matter (WDM), but rely on entrenched simplistic theoretical models. We re-analyze two topical experiments, avoiding (i) {\it ad hoc} core-repulsion models, (ii)…

A proposal for cooling the translational motion of optically levitated magnetic nanoparticles is presented. The theoretical cooling scheme involves the sympathetic cooling of a ferromagnetic YIG nanosphere with a spin-polarized atomic gas.…

While density functional theory (DFT) is widely applied for its combination of cost and accuracy, corrections (e.g., DFT+U) that improve it are often needed to tackle correlated transition-metal chemistry. In principle, the functional form…

Orbital-optimized density functional theory (DFT) has emerged as an alternative to time-dependent (TD) DFT capable of describing difficult excited states with significant electron density redistribution, such as charge-transfer, Rydberg,…