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Evaluating the (dis)similarity of crystalline, disordered and molecular compounds is a critical step in the development of algorithms to navigate automatically the configuration space of complex materials. For instance, a structural…
Single molecule localization microscopy (SMLM) permits the visualization of cellular structures an order of magnitude smaller than the diffraction limit of visible light, and an accurate, objective evaluation of the resolution of an SMLM…
In this article we present a generalization of the electron localization function (ELF) that can be used to analyze time-dependent processes. The time-dependent ELF allows the time-resolved observation of the formation, the modulation, and…
The purpose of this work is to identify the field evaporation mechanism associated with charge density distribution under extreme fields, linking atom probe tomography (APT) experiments with density functional theory (DFT) modeling. DFT is…
A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different…
We present a method to constrain local charge multipoles within density-functional theory. Such multipoles quantify the anisotropy of the local charge distribution around atomic sites and can indicate potential hidden orders. Our method…
Two types of approaches to modeling molecular systems have demonstrated high practical efficiency. Density functional theory (DFT), the most widely used quantum chemical method, is a physical approach predicting energies and electron…
We define a generalized finite element method for the discretization of elliptic partial differential equations in heterogeneous media. An adaptive local finite element basis (AL basis) on a coarse mesh which does not resolve the matrix of…
A statistical emulator can be used as a surrogate of complex physics-based calculations to drastically reduce the computational cost. Its successful implementation hinges on an accurate representation of the nonlinear response surface with…
Angular filter refractometry is an optical diagnostic that measures absolute contours of line-integrated density gradient by placing a filter with alternating opaque and transparent zones in the focal plane of a probe beam, which produce…
The Arbitrary Linear Plasma Solver (ALPS) is a parallelised numerical code that solves the dispersion relation in a hot (even relativistic) magnetised plasma with an arbitrary number of particle species with arbitrary gyrotropic equilibrium…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
Many-body theories such as dynamical mean field theory (DMFT) have enabled the description of the electron exchange-correlation interactions that are missing in current density functional theory (DFT) calculations. However, there has been…
The quantum Coulomb glass model describes disordered interacting electrons on the insulating side of a metal-insulator transition. By taking quantum fluctuations into account it can describe not only the localized limit but also the weakly…
In this article we obtain a fundamental measure functional for the model of aligned hard hexagons in the plane. Our aim is not just to provide a functional for a new, admittedly academic, model, but to investigate the structure of…
Site density functional theory (SDFT) provides a rigorous framework for statistical mechanics analysis of inhomogeneous molecular liquids. The key defining feature of these systems is the presence of two very distinct interactions scales…
Orbital-free density functional theory (OF-DFT) for real-space systems has historically depended on Lagrange optimization techniques, primarily due to the inability of previously proposed electron density approaches to ensure the…
In a recent article, we showed how the properties of the density-density correlation function and its integral, the local structure factor, in the fluid interfacial region, in systems with short-ranged forces, can be understood…
The accuracy of density-functional theory (DFT) is determined by the quality of the approximate functionals, such as exchange-correlation in electronic DFT and the excess functional in the classical DFT formalism of fluids. The exact…
In this note, we show that the Local Molecular Field theory of Weeks et. al. can be re-derived as an extremum problem for an approximate Helmholtz free energy. Using the resulting free energy as a classical, fluid density functional yields…