Related papers: Symmetry-adapted modeling for molecules and crysta…
In this work, we study the effective behavior of a two-dimensional variational model within finite crystal plasticity for high-contrast bilayered composites. Precisely, we consider materials arranged into periodically alternating thin…
In this paper we extend the Gaussian self-consistent method to permit study of the equilibrium and kinetics of conformational transitions for heteropolymers with any given primary sequence. The kinetic equations earlier derived by us are…
We discuss an inverse approach for atomistic modeling of glassy materials. The focus is on structural modeling and electronic properties of hydrogenated amorphous silicon and glassy GeSe2 alloy. The work is based upon a new approach…
The physics of complex systems stands to greatly benefit from the qualitative changes in data availability and advances in data-driven computational methods. Many of these systems can be represented by interacting degrees of freedom on…
Protection of topological surface states by reflection symmetry breaks down when the boundary of the sample is misaligned with one of the high symmetry planes of the crystal. We demonstrate that this limitation is removed in amorphous…
The application of molecular dynamics (MD) simulations to the interpretation of Raman scattering spectra is hindered by inability of atomistic simulations to account for the dynamic evolution of electronic polarizability, requiring the use…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
A current challenge in atomistic machine learning is that of efficiently predicting the response of the electron density under electric fields. We address this challenge with symmetry-adapted kernel functions that are specifically derived…
Accurate predictions of thermo-mechanically coupled process in metals can lead to a reduction of cost and an increase of productivity in manufacturing processes such as forming. For modeling these coupled processes with the finite element…
We present a new adaptive resolution technique for efficient particle-based multiscale molecular dynamics (MD) simulations. The presented approach is tailor-made for molecular systems where atomistic resolution is required only in spatially…
We show that metamaterials can be used as a testing ground to investigate spontaneous symmetry breaking associated with non-Hermitian quantum systems. By exploring the interplay between near-field dipolar coupling and material absorption or…
We propose new symmetry-adapted rigidity matrices to analyze the infinitesimal rigidity of arbitrary-dimensional bar-joint frameworks with Abelian point group symmetries. These matrices define new symmetry-adapted rigidity matroids on…
Incorporating known symmetries in data into machine learning models has consistently improved predictive accuracy, robustness, and generalization. However, achieving exact invariance to specific symmetries typically requires designing…
Recent experiments with degenerate molecular gases dressed by elliptically polarized microwave fields have enabled new control of dipolar interactions via engineered anisotropy. We reveal a symmetry structure of the dipolar interaction that…
New techniques in core-electron spectroscopy are necessary to resolve the structures of oxides of $f$-elements and other strongly correlated materials that are present only as powders and not as single crystals. Thus, accurate quantum…
Statistical learning methods show great promise in providing an accurate prediction of materials and molecular properties, while minimizing the need for computationally demanding electronic structure calculations. The accuracy and…
We present a scheme to controllably improve the accuracy of tight-binding Hamiltonian matrices derived by projecting the solutions of plane-wave ab initio calculations on atomic orbital basis sets. By systematically increasing the…
This works extends the recent study on the dielectric permittivity of crystals within the Hartree model [E. Cances and M. Lewin, Arch. Rational Mech. Anal., 197 (2010) 139--177] to the time-dependent setting. In particular, we prove the…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
This article investigates the properties of a few interacting particles trapped in a few wells and how these properties change under adiabatic tuning of interaction strength and inter-well tunneling. While some system properties are…