相关论文: Yukawa Friedel-Tail pair potentials for warm dense…

Time-dependent orbital-free DFT is an efficient method for calculating the dynamic properties of large scale quantum systems due to the low computational cost compared to standard time-dependent DFT. We formalize this method by mapping the…

In this paper, the theoretical model of weak decaying collective excitations characteristic of many-particle systems with long-range interaction potentials is developed using the example of one-component strongly coupled Yukawa plasmas. The…

Charge self-consistent DFT+DMFT quantitatively captures dynamical electronic correlations in real materials, but its cost precludes the large-scale thermodynamic sampling required for phase boundaries and equations of state. Here, we…

Million-atom quantum simulations are in principle feasible with Orbital-Free Density Functional Theory (OF-DFT) because the algorithms only require simple functional minimizations with respect to the electron density function. In this…

Simple practical approach to estimate thermodynamic properties of strongly coupled Yukawa systems, in both fluid and solid phases, is presented. The accuracy of the approach is tested by extensive comparison with direct computer simulation…

Effective field theory (EFT) methods are applied to density functional theory (DFT) as part of a program to systematically go beyond mean-field approaches to medium and heavy nuclei. A system of fermions with short-range, natural…

Precise prediction of phase diagrams in molecular dynamics (MD) simulations is challenging due to the simultaneous need for long time scales, large length scales and accurate interatomic potentials. We show that thermodynamic integration…

Orbital-free Density Functional Theory (OF-DFT) has been used when studying atoms, molecules and solids. In nuclear physics, there has been basically no application of OF-DFT so far, as the Density Functional Theory (DFT) has been widely…

A new model for the electrical conductivity of dense plasmas with a mixture of ion species, containing no adjustable parameters, is presented. The model takes the temperature, mass density and relative abundances of the species as input. It…

Two-dimensional transition metal dichalcogenides (TMDs) exhibit remarkable thermal anisotropy due to their strong intralayer covalent bonding and weak interlayer van der Waals (vdW) interactions. However, accurately modeling their thermal…

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…

Current-spin density functional theory (CSDFT) provides a framework to describe interacting many-electron systems in a magnetic field which couples to both spin- and orbital-degrees of freedom. Unlike in usual (spin-) density functional…

Uranium dioxide (UO2) is a prototypical nuclear fuel material, yet predicting its thermophysical properties across a wide temperature range remains challenging. One factor contributing to this difficulty is the complex magnetic ordering at…

Classical density functional theory (DFT) provides an exact variational framework for determining the equilibrium properties of inhomogeneous fluids. We report a generalization of DFT to treat the non-equilibrium dynamics of classical…

Effective Field Theory (EFT) provides a powerful framework that exploits a separation of scales in physical systems to perform systematically improvable, model-independent calculations. Particularly interesting are few-body systems with…

Accurate potential energy surface (PES) descriptions are essential for atomistic simulations of materials. Universal machine learning interatomic potentials (UMLIPs)$^{1-3}$ offer a computationally efficient alternative to density…

We present a numerical modeling workflow based on machine learning (ML) which reproduces the the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible…

Using path integral Monte Carlo (PIMC) and density functional molecular dynamics (DFT-MD) simulation methods, we compute a coherent equation of state (EOS) of nitrogen that spans the liquid, warm dense matter (WDM), and plasma regimes.…

We propose a new method for accurately calculating electrical transport properties of a lightly-doped thermoelectric material from density functional theory (DFT) calculations, based on experimental data and density functional theory…

Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate…