相关论文: Reactive force field for lithium-aluminum silicate…

Elemental rare-earth metals provide a playground for studying novel electron correlation effects and complex magnetism. However, ab initio simulations of these systems remain challenging. Here, we employ fully charge self-consistent density…

We formulate the maximum driving force (MDF) parameter as a descriptor to capture the thermodynamic stability of aqueous surface scale creation over a range of environmental conditions. We use formation free energies, $\Delta_f G$s, sourced…

An \emph{ab initio} Langevin dynamics approach is developed based on stochastic density functional theory (sDFT) within a new \emph{embedded saturated } \emph{fragment }formalism, applicable to covalently bonded systems. The forces on the…

A classical density functional theory (cDFT) based on the PC-SAFT equation of state is proposed for the calculation of adsorption equilibria of pure substances and their mixtures in covalent organic frameworks (COFs). Adsorption isotherms…

We report a density functional theory plus dynamical mean field theory (DFT+DMFT) study of an oxide heterostructure of LaNiO$_3$ (LNO) bilayers in [111] direction interleaved with four atomic monolayers of LaAlO$_3$. DFT+$U$ optimizations…

We analysed the flux-flow region of isofield magneto resistivity data obtained on three crystals of BaFe$_{2-x}$Ni$_x$As$_2$ with $T_c$$\sim$20 K for three different geometries relative to the angle formed between the applied magnetic field…

The recent discovery of superconductivity at high pressure in the two-leg ladder compounds BaFe$_2X_3$ ($X$=S, Se) started the novel field of quasi-one-dimensional iron-based superconductors. In this publication, we use Density Functional…

Density Functional Theory (DFT) calculations are being routinely used to identify new material candidates that approach activity near fundamental limits imposed by thermodynamics or scaling relations. DFT calculations have finite…

The metal-organic framework (MOF) MFU-4l containing Co(II) centers and Cl- ligands has recently shown promising redox activity. Aiming for further improved MOF catalysts for oxidation processes employing molecular oxygen we present a…

The exploration of multi-principal-component alloys (MPCAs) as potential functional materials in research is still in its early phase, with most studies centred on their potential application as structural materials. Magnetic materials…

The current generation of covariant mean-field models has had many successes in calculations of bulk observables for medium to heavy nuclei, but there remain many open questions. New challenges are confronted when trying to systematically…

We formulate a time-dependent density-matrix functional theory (TDDMFT) approach for higher-order correlation effects like biexcitons in optical processes in solids based on the reduced two-particle density-matrix formalism within the…

The structural, elastic, electronic, thermal and optical properties of superconducting MAX phases Ti2InX (X = C, N) are investigated by density functional theory (DFT). The results obtained from the least studied nitride phase are discussed…

Within the nuclear density functional theory (DFT) we study the effect of reflection-asymmetric shapes on ground-state binding energies and binding energy differences. To this end, we developed the new DFT solver AxialHFB that uses an…

In order to describe the nonisothermal dynamics of two-phase flows or binary mixtures such as colloidal suspensions consisting of colloidal particles and solvent on a microscopic level, we derive a new extended dynamical density functional…

Analysis of lithiation and delithiation kinetics in pulse-laser-deposited crystalline thin-film silicon (Si) electrodes is presented. Data from open-circuit relaxation experiments are used in conjunction with a model based on Tafel kinetics…

Covariant density functional theory (CDFT) is a modern theoretical tool for the description of nuclear structure phenomena. The current investigation aims at the global assessment of the accuracy of the description of the ground state…

We propose a general strategy to develop accurate Force Fields (FF) for metallic systems derived from ab initio quantum mechanical (QM) calculations; we illustrate this approach for tantalum. As input data to the FF we use the linearized…

We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…

Odd diffusion breaks time-reversal symmetry in overdamped systems through transverse probability currents while preserving equilibrium steady states. In this work, we develop a dynamical density functional theory (DDFT) for dense…