Related papers: Proving the Perdew-Burke-Ernzerhof density functio…
A new iterative solver is proposed to efficiently calculate the ground state electronic structure in Density Functional Theory calculations. This algorithm is particularly useful for simulating physical systems considered difficult to…
We extend the previously proposed one-parameter double-hybrid density-functional theory [K. Sharkas, J. Toulouse, and A. Savin, J. Chem. Phys. 134, 064113 (2011)] to meta-generalized-gradient-approximation (meta-GGA) exchange-correlation…
Perovskite oxides containing transition metals are promising materials in a wide range of electronic and electrochemical applications. However, neither their work function values nor an understanding of their work function physics have been…
We assess the performance of nonempirical, truly nonlocal and semi-local functionals with regard to structural and thermal properties of $3d$, $4d$, and $5d$ non-magnetic transition metals. We focus on constraint-based functionals and…
It was generally assumed that weak van der Waals interactions exist between neighboring layers in the two-dimensional group-IV chalcogenides. Using PbSe as a prototypal example, however, we find additional strong coupling between the Pb-Pb…
In the last few years several ``universal'' interatomic potentials have appeared, using machine-learning approaches to predict energy and forces of atomic configurations with arbitrary composition and structure, with an accuracy often…
We report the bulk and surface properties of lithium computed within a full potential LCGTO formalism using both density functional theory and the Hartree-Fock approximation. We examine the convergence of computed properties with respect to…
We propose machine learning (ML) models to predict the electron density -- the fundamental unknown of a material's ground state -- across the composition space of concentrated alloys. From this, other physical properties can be inferred,…
We present a practical and accurate density functional for the exchange-correlation energy of electrons in two dimensions. The exchange part is based on a recent two-dimensional generalized-gradient approximation derived by considering the…
We present an extension to the iterative Boltzmann inversion method to generate coarse-grained models with three-body intramolecular potentials that can reproduce correlations in structural distribution functions. The coarse-grained…
The study of defects in materials is of utmost importance for technological applications and the design of new materials. In this work, we analyze the performance of density functional approximations on two prototypical sets of defective…
Which density functional is the "best" for structure simulations of a particular material? A concise, first principles, approach to answer this question is presented. The random phase approximation (RPA)--- an accurate many body theory---…
In this work, we present a high-throughput first-principles study of elastic properties of bulk and monolayer materials mainly using the vdW-DF-optB88 functional. We discuss the trends on the elastic response with respect to changes in…
Accurate and efficient simulation of excited state properties is an important and much aspired cornerstone in the study of adsorbate dynamics on metal surfaces. To this end, the recently proposed linear expansion \Delta Self-Consistent…
The bulk and surface dynamics of Cu50Zr50 metallic glass were studied using classical molecular dynamics (MD) simulations. As the alloy undergoes cooling, it passes through liquid, supercooled, and glassy states. While bulk dynamics showed…
Following Hollins et al. [J. Phys.: Condens. Matter 29, 04LT01 (2017)], we invert the electronic ground state densities for various semiconducting and insulating solids calculated using several density functional approximations within the…
A correct description of electronic exchange and correlation effects for molecules in contact with extended (metal) surfaces is a challenging task for first-principles modeling. In this work we demonstrate the importance of collective van…
We report the compositional dependence of the electronic band structure for a range of III-V alloys. Density functional theory with the PBE functional is insufficient to mimic the electronic gap energies at different symmetry points of the…
We present exact results for the dynamical structure function, i.e.~the density-density correlations for the 1/r^2 system of interacting particles at three special values of the coupling constant. The results are interpreted in terms of…
Correlated analysis of (sub)grains and particles in alloys is important to understand transformation processes and control material properties. A multimodal data fusion workflow directly combining subgrain data from electron backscatter…