Related papers: Designed self-assembly of programmable colloidal a…
This study presents a finite element and virtual element (FE-VE) coupled method for thermomechanical analysis in electronic packaging structures. The approach partitions computational domains strategically, employing FEM for regular…
DNA-coated colloids are a popular model system for self-assembly through tunable interactions. The DNA-encoded linkages between particles theoretically allow for very high specificity, but generally no directionality or long-range…
We introduce a novel variational autoencoder (VAE) architecture that can generate realistic and diverse high energy physics events. The model we propose utilizes several techniques from VAE literature in order to simulate high fidelity jet…
We formulate and implement the Variational Quantum Eigensolver Self Consistent Field (VQE-SCF) algorithm in combination with polarizable embedding (PE), thereby extending PE to the regime of quantum computing. We test the resulting…
We introduce the concept of a Modular Autoencoder (MAE), capable of learning a set of diverse but complementary representations from unlabelled data, that can later be used for supervised tasks. The learning of the representations is…
Variational autoencoders (VAEs) are powerful generative models with the salient ability to perform inference. Here, we introduce a quantum variational autoencoder (QVAE): a VAE whose latent generative process is implemented as a quantum…
DNA is an ideal candidate to organize matter on the nanoscale, primarily due to the specificity and complexity of DNA based interactions. Recent advances in this direction include the self-assembly of colloidal crystals using DNA grafted…
In this work, we propose a multi-scale protocol for routine theoretical studies of chemical reaction mechanisms. The initial reaction paths of our investigated systems are sampled using the Nudged-Elastic Band (NEB) method driven by a cheap…
Learning compact and interpretable representations of data is a critical challenge in scientific image analysis. Here, we introduce Affinity-VAE, a generative model that enables us to impose our scientific intuition about the similarity of…
Despite tremendous progress in the research on self-assembled nanotechnological building blocks such as macromolecules, nanowires, and two-dimensional materials, synthetic self-assembly methods bridging nanoscopic to macroscopic dimensions…
The field of complex self-assembly is moving toward the design of multi-particle structures consisting of thousands of distinct building blocks. To exploit the potential benefits of structures with such `addressable complexity,' we need to…
Partial differential equations (PDEs) are central to computational electromagnetics (CEM) and photonic design, but classical solvers face high costs for large or complex structures. Quantum Hamiltonian simulation provides a framework to…
Voltage breakdown in high-voltage pulsed vacuum systems arises from nonlinear multiscale interactions among circuit dynamics, kinetic plasma evolution, and ion-induced secondary electron emission (SEE) at electrode surfaces. Although…
Density fitting is used throughout quantum chemistry to simplify the electron-electron interaction energy (EE). A fundamental property of quantum chemistry, and DFT in particular, is that a variational principle connects the EE to a…
The Phase Estimation Algorithm (PEA) is an important quantum algorithm used independently or as a key subroutine in other quantum algorithms. Currently most implementations of the PEA are based on qubits, where the computational units in…
We propose a general framework for solving inverse self-assembly problems, i.e. designing interactions between elementary units such that they assemble spontaneously into a predetermined structure. Our approach uses patchy particles as…
The embedded atom method (EAM) is one of the most widely used many-body, short-range potentials in molecular dynamics simulations, particularly for metallic systems. To enhance the efficiency of calculating these short-range interactions,…
We report on the formation of colloidal complexes resulting from the electrostatic self-assembly of polyelectrolyte-neutral block copolymers and oppositely charged surfactants. The copolymers investigated are asymmetric and characterized by…
The continuous scaling of metal-oxide-semiconductor field-effect transistors (MOSFETs) has led to device geometries where charged carriers are increasingly confined to ever smaller channel cross sections. This development is associated with…
The challenge of building a scalable quantum processor requires consolidation of the conflicting requirements of achieving coherent control and preservation of quantum coherence in a large scale quantum system. Moreover, the system should…