Related papers: Even-handed subsystem selection in projection-base…
We seek to cover a parametric domain with a set of evenly spaced bands which number and widthvaries according to a density field. We propose an implicit procedural algorithm, that generates theband pattern from a pixel shader and adapts to…
Phoretic colloids self-propel thanks to surface flows generated in response to surface gradients (thermal, electrical, or chemical), that are self-induced and/or generated by other particles. Here we present a scalable and versatile…
We present an embedding approach for semiconductors and insulators based on or- bital rotations in the space of occupied Kohn-Sham orbitals. We have implemented our approach in the popular VASP software package. We demonstrate its power for…
The simulation of intrinsic contributions to molecular properties holds the potential to allow for chemistry to be directly inferred from changes to electronic structures at the atomic level. In the present study, we demonstrate how such…
Wave function (WF) in density functional theory (DFT) embedding methods provide a framework for performing localized, high accuracy WF calculations on a system, while not incurring the full computational cost of the WF calculation on the…
An extended interference pattern close to surface may result in both a transmissive or evanescent surface fields for large area manipulation of trapped particles. The affinity of differing particle sizes to a moving standing wave light…
Ordinal embedding aims at finding a low dimensional representation of objects from a set of constraints of the form "item $j$ is closer to item $i$ than item $k$". Typically, each object is mapped onto a point vector in a low dimensional…
This work presents a reduced order modelling technique built on a high fidelity embedded mesh finite element method. Such methods, and in particular the CutFEM method, are attractive in the generation of projection-based reduced order…
This paper considers the problem of rearrangement planning, i.e finding a sequence of manipulation actions that displace multiple objects from an initial configuration to a given goal configuration. Rearrangement is a critical skill for…
Quantum-chemical subsystem and embedding methods require complex workflows that may involve multiple quantum-chemical program packages. Moreover, such workflows require the exchange of voluminous data that goes beyond simple quantities such…
Integrated quantum optical hybrid devices consist of fundamental constituents such as single emitters and tailored photonic nanostructures. A reliable fabrication method requires the controlled deposition of active nanoparticles on…
Machine learning has emerged as a powerful approach in materials discovery. Its major challenge is selecting features that create interpretable representations of materials, useful across multiple prediction tasks. We introduce an…
Partitionings (or segmentations) divide a given domain into disjoint connected regions whose union forms again the entire domain. Multi-dimensional partitionings occur, for example, when analyzing parameter spaces of simulation models,…
The accurate treatment of electron correlation in extended molecular systems remains computationally challenging using classical electronic structure methods. Hybrid quantum-classical algorithms offer a potential route to overcome these…
This paper presents a design framework for synthesizing angularly selective spatial filters using non-uniform metagratings. While traditional metagratings focus on channeling energy into higher-order Floquet modes for a fixed incidence…
Partition Density Functional Theory (P-DFT) is a density embedding method that partitions a molecule into fragments by minimizing the sum of fragment energies subject to a local density constraint and a global electron-number constraint. To…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
An innovative multi-functional static-passive electromagnetic skin (SP-EMS) solution is proposed to simultaneously support, in reflection, two independent wave-manipulation functionalities with a single meta-atoms arrangement on the EMS…
This paper focuses on the time-harmonic electromagnetic (EM) scattering problem in a general medium which may possess a nontrivial topological structure. We model this by an inhomogeneous and possibly anisotropic medium with embedded…
We present a quantum embedding methodology to resolve the Anderson impurity model in the context of dynamical mean-field theory, based on an extended exact diagonalization method. Our method provides a maximally localized quantum impurity…