Related papers: Efficient molecular density functional theory usin…
Representing an atom by a solid sphere in $3$-dimensional Euclidean space, we get the space-filling diagram of a molecule by taking the union. Molecular dynamics simulates its motion subject to bonds and other forces, including the…
The theory of light scattering for a system of linear molecules with anisotropic polarizabilities is considered. As a starting point for our theory, we express the result of a scattering experiment in VV and VH symmetry as dynamic…
Real-space refinement of atomic models in macromolecular crystallography or in cryo electron microscopy fits a model to a map obtained experimentally. This requires generating model maps of a limited resolution which moreover may vary from…
A novel numerical approach to solving the shallow-water equations on the sphere using high-order numerical discretizations in both space and time is proposed. A space-time tensor formalism is used to express the equations of motion…
We study universal critical adsorption on a solid sphere and a solid cylinder in a fluid at bulk criticality, where preferential adsorption occurs. We use a local functional theory proposed by Fisher, de Gennes, and Au-Yang ($[$C. R. Acad.…
In this paper, we introduce a new class of confluent hypergeometric functions of many variables, study their properties, and determine a system of partial differential equations that this function satisfies. It turns out that all the…
We present a general multi-component density functional theory in which electrons and nuclei are treated completely quantum mechanically, without the use of a Born-Oppenheimer approximation. The two fundamental quantities in terms of which…
We consider an anisotropic version of Baxter's model of `sticky hard spheres', where a nonuniform adhesion is implemented by adding, to an isotropic surface attraction, an appropriate `dipolar sticky' correction (positive or negative,…
It is shown, for the self-consistent system of scalar, electro-magnetic and gravitational fields in general relativity, that the equations of motion admit a special kind of solutions with spherical or cylindrical symmetry. For these…
We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within density functional theory. The gLDA uses both the one-electron Seitz radius $\rs$ and a two-electron hole curvature parameter $\eta$ at each…
Based on density-functional theory we analyze the full phase diagram, the occurrence of long-ranged orientational order, and the structural properties of dipolar fluids. As a model system we consider the Stockmayer fluid that consists of…
We consider the simplest representative of the class of multiply branched polymer macromolecules, known as a pom-pom structure. The molecule consists of a backbone linear chain terminated by two branching points with functionalities…
The generalized density matrix (GDM) method is used to calculate microscopically the parameters of the collective Hamiltonian. Higher order anharmonicities are obtained consistently with the lowest order results, the mean field…
While hard-sphere models form the foundation of theoretical condensed matter physics, real systems often exhibit some degree of softness. We present a theoretical and numerical study of a class of nearly hard-sphere systems, generalized…
A scheme within density functional theory is proposed that provides a practical way to generalize to unrestricted geometries the method applied with some success to layered geometries [H. Rydberg, et al., Phys. Rev. Lett. 91, 126402…
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…
Classical density functional theory for finite temperatures is usually formulated in the grand-canonical ensemble where arbitrary variations of the local density are possible. However, in many cases the systems of interest are closed with…
We give a new, short proof of the regularity away from the nuclei of the electronic density of a molecule obtained in [1,2]. The new argument is based on the regularity properties of the Coulomb interactions underlined in [3,4] and on…
Over the last few decades, classical density-functional theory (DFT) and its dynamic extensions (DDFTs) have become powerful tools in the study of colloidal fluids. Recently, previous DDFTs for spherically-symmetric particles have been…
In this work, we present a new computational approach to characterize and classify molecular packing in the solid states. The key idea is to project each neighboring molecule (or short contact) from the centered molecule into a unit sphere…