Related papers: Symmetry-adapted modeling for molecules and crysta…
In this paper we propose an accurate, and computationally efficient method for incorporating adaptive spatial resolution into weakly-compressible Smoothed Particle Hydrodynamics (SPH) schemes. Particles are adaptively split and merged in an…
Homogenisation empowers the efficient macroscale system level prediction of physical scenarios with intricate microscale structures. Here we develop an innovative powerful, rigorous and flexible framework for asymptotic homogenisation of…
We derive a framework to apply topological quantum chemistry in systems subject to magnetic flux. We start by deriving the action of spatial symmetry operators in a uniform magnetic field, which extends Zak's magnetic translation groups to…
Efficiently and accurately determining the symmetry is a crucial step in the structural analysis of crystalline materials. Existing methods usually mindlessly apply deep learning models while ignoring the underlying chemical rules. More…
Certain sequences of peptoid polymers (synthetic analogs of peptides) assemble into bilayer nanosheets via a nonequilibrium assembly pathway of adsorption, compression, and collapse at an air-water interface. As with other large-scale…
We introduce a computational method to discover polymorphs in molecular crystals at finite temperature. The method is based on reproducing the crystallization process starting from the liquid and letting the system discover the relevant…
Through extensive molecular simulations we determine a phase diagram of attractive, flexible polymer chains in two and three dimensions. A surprisingly rich collection of distinct crystal morphologies appear, which can be finely tuned…
Variables adapted to the quantum dynamics of spherically symmetric models are introduced, which further simplify the spherically symmetric volume operator and allow an explicit computation of all matrix elements of the Euclidean and…
Parametrized crystal-field analyses are presented for both the six and seven fold coordinated, C$_{1}$ symmetry Sm$^{3+}$ centers in Y$_{2}$SiO$_{5}$, based on extensive spectroscopic data spanning the infrared to optical regions. Laser…
Symmetry-protected resonances can be made to couple with free space by introducing a small degree of geometric asymmetry, leading to controllably-sharp spectral response. Here, we experimentally demonstrate a broken-symmetry metasurface for…
The quaternion Bingham distribution has been used to model preferred crystallographic orientation, or crystallographic texture, in polycrystalline materials in the materials science and geological communities. A primary difficulty in…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
Graphene, the one-atom-thick sp2 hybridized carbon crystal, displays unique electronic, structural and mechanical properties, which promise a large number of interesting applications in diverse high tech fields. Many of these applications…
We apply the Anharmonic Oscillator Symmetry Model to the description of vibrational excitations in ${\cal D}_{3h}$ and ${\cal T}_d$ molecules. A systematic procedure can be used to establish the relation between the algebraic and…
Target-oriented discovery under limited evaluation budgets requires making reliable progress in high-dimensional, heterogeneous design spaces where each new measurement is costly, whether experimental or high-fidelity simulation. We present…
We analyze the symmetry and topological features of a family of materials closely related to penta-graphene, derived from it by adsorption or substitution of different atoms. Our description is based on a novel approach, called topological…
Measuring the Hamiltonian of dipolar coupled spin systems is usually a difficult task due to the high complexity of their spectra. Currently, molecules with unknown geometrical structure and low symmetry are extremely tedious or impossible…
We study the geometric particle-in-cell methods for an electrostatic hybrid plasma model. In this model, ions are described by the fully kinetic equations, electron density is determined by the Boltzmann relation, and space-charge effects…
Particle-based shape modeling (PSM) is a family of approaches that automatically quantifies shape variability across anatomical cohorts by positioning particles (pseudo landmarks) on shape surfaces in a consistent configuration. Recent…
The ultra-long relaxation time of glass transition makes it difficult to construct atomic models of amorphous materials by conventional methods. We propose a novel method for building such atomic models using data assimilation method by…