Related papers: Parameterizing Intersecting Surfaces via Invariant…
The surface properties of solid-state materials often dictate their functionality, especially for applications where nanoscale effects become important. The relevant surface(s) and their properties are determined, in large part, by the…
Conical intersections serve as critical gateways in photochemical reactions, enabling rapid nonradiative transitions between potential energy surfaces that underpin fundamental processes such as photosynthesis or vision. Their calculation…
Based on the computation of a superset of the implicit support, implicitization of a parametrically given hyper-surface is reduced to computing the nullspace of a numeric matrix. Our approach exploits the sparseness of the given parametric…
Spatial interferometry, based on the measurement of total absorbed power, can be used to determine the state of coherence of the electromagnetic field to which any energy-absorbing structure is sensitive. The measured coherence tensor can…
Surface-subsurface flow models for hydrological applications solve a coupled multiphysics problem. This usually consists of some form of the Richards and shallow water equations. A typical setup couples these two nonlinear partial…
In this publication we introduce SAMPLE, a structure search approach for commensurate organic monolayers on inorganic substrates. Such monolayers often show rich polymorphism with diverse molecular arrangements in differently shaped unit…
The atomistic structure of the graphene buffer layer on Si-terminated SiC is studied using a modified environment-dependent interatomic potential (EDIP). The investigation of equilibrium state by conjuguate gradients suffers from a complex…
We show that combined permanent and induced electric dipole interactions of polar and polarizable molecules with collinear electric fields lead to a sui generis topology of the corresponding Stark energy surfaces and of other observables -…
It is known that the excitations in graphene-like materials in external electromagnetic field are described by solutions of massless two-dimensional Dirac equation which includes both Hermitian off-diagonal matrix and scalar potentials. Up…
We examine implicit representations of parametric or point cloud models, based on interpolation matrices, which are not sensitive to base points. We show how interpolation matrices can be used for ray shooting of a parametric ray with a…
In this work, we employ trajectory-based simulations to predict the electronic coherences created by nonadiabatic dynamics near conical intersections. The mapping approach to surface hopping (MASH) is compared with standard fewest-switches…
Implicit shape representation, such as SDFs, is a popular approach to recover the surface of a 3D shape as the level sets of a scalar field. Several methods approximate SDFs using machine learning strategies that exploit the knowledge that…
Surfaces are at the frontier of every known solid. They provide versatile supports for functional nanostructures and mediate essential physicochemical processes. Being intimately related with 2D materials, interfaces and atomically thin…
In this work, we present a novel approach for reconstructing shape point clouds using planar sparse cross-sections with the help of generative modeling. We present unique challenges pertaining to the representation and reconstruction in…
A Lagrangian surface hopping algorithm is implemented to study the two dimensional massless Dirac equation for Graphene with an electrostatic potential, in the semiclassical regime. In this problem, the crossing of the energy levels of the…
In order to study electron-transfer mediated chemical processes on a metal surface, one requires not one but two potential energy surfaces (one ground state and one excited state) as in Marcus theory. In this letter, we report that a novel,…
The ability to change a surface's profile allows biological systems to effectively manipulate and blend into their surroundings. Current surface morphing techniques rely either on having a small number of fixed states or on directly driving…
The electronic structure of graphene on Cu(111) and Cu(100) single crystals is investigated using low energy electron microscopy, low energy electron diffraction and angle resolved photoemission spectroscopy. On both substrates the graphene…
Metasurfaces are sub-wavelength patterned layers for controlling waves in physical systems. In optics, meta-surfaces are created by materials with different dielectric constants and are capable of unconventional functionalities. We develop…
Graphene-based multilayer systems serve as versatile platforms for exploring the interplay between electron correlation and topology, thanks to distinctive low-energy bands marked by significant quantum metric and Berry curvature from…