Related papers: Parameterizing Intersecting Surfaces via Invariant…
Graph representations of solid state materials that encode only interatomic distance lack geometrical resolution, resulting in degenerate representations that may map distinct structures to equivalent graphs. Here we propose a hypergraph…
The presence of solvent tunes many properties of a molecule, such as its ground and excited state geometry, dipole moment, excitation energy, and absorption spectrum. Because the energy of the system will vary depending on the solvent…
Architectures for sparse hierarchical representation learning have recently been proposed for graph-structured data, but so far assume the absence of edge features in the graph. We close this gap and propose a method to pool graphs with…
A mathematical formulation for particle states and electronic properties of a curved graphene sheet is provided, exploiting a massless Dirac spectrum description for charge carriers living in a curved bidimensional background. In…
Generalizable neural implicit surface reconstruction aims to obtain an accurate underlying geometry given a limited number of multi-view images from unseen scenes. However, existing methods select only informative and relevant views using…
Motivated by a question of Rubel, we consider the problem of characterizing which noncompact hypersurfaces in $\RR^n$ can be regular level sets of a harmonic function modulo a $C^\infty$ diffeomorphism, as well as certain generalizations to…
A number of interesting properties of graphene and graphite are postulated to derive from the peculiar bandstructure of graphene. This bandstructure consists of conical electron and hole pockets that meet at a single point in momentum (k)…
The representation of the potential energy surfaces of atom molecule or molecular dimers interactions should account faithfully for the symmetry properties of the systems, preserving at the same time a compact analytical form. To this aim,…
We implemented a coarse-graining procedure to construct mesoscopic models of complex molecules. The final aim is to obtain better results on properties depending on slow modes of the molecules. Therefore the number of particles considered…
This paper describes a method to do ab initio molecular dynamics in electronically excited systems within the random phase approximation (RPA). Using a dynamical variational treatment of the RPA frequency, which corresponds to the…
We present a hybrid surface-enhanced Raman spectroscopy (SERS) platform based on dielectric silicon metasurfaces integrated with functionalized graphene for the selective detection of biomolecules such as prolactin and SARS-CoV-2…
In this work, we study the perception problem for sampled surfaces (possibly with boundary) using tools from computational topology, specifically, how to identify their underlying topology starting from point-cloud samples in space, such as…
The atomic and electronic structures of a graphene layer on top of the $(2\times2)$ reconstruction of the SiC (000$\bar{1}$) surface are studied from ab initio calculations. At variance with the (0001) face, no C bufferlayer is found here.…
The GW self-energy may become computationally challenging to evaluate because of frequency and momentum convolutions. These difficulties were recently addressed by the development of the multipole approximation (MPA) and the W-av methods:…
We study the non-linear current response of a Dirac model that is coupled to two time-periodic electro-magnetic fields with different frequencies. We distinguish between incommensurable and commensurable frequencies, the latter…
We present a prior for manifold structured data, such as surfaces of 3D shapes, where deep neural networks are adopted to reconstruct a target shape using gradient descent starting from a random initialization. We show that surfaces…
In the calculation of thermodynamic properties and three dimensional structures of macromolecules, such as proteins, it is important to have a good algorithm for computing solvent accessible surface area of macromolecules. Here we propose a…
Programmable, intelligent surfaces can manipulate electromagnetic waves impinging upon them, producing arbitrarily shaped reflection, refraction and diffraction, to the benefit of wireless users. Moreover, in their recent form of…
State surfaces are spanning surfaces of links that are obtained from link diagrams guided by the combinatorics underlying Kauffman's construction of the Jones polynomial via state models. Geometric properties of such surfaces are often…
We explore the possibility for the reconstruction of the generative physical models describing interactions between atomic units in solids from observational electron microscopy data. Here, scanning transmission electron microscopy (STEM)…