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We consider a lattice model of itinerant electrons coupled to an array of localized classical Heisenberg spins. The nature of the ground state ordered magnetic phases that result from the indirect spin-spin coupling mediated by the…
We design spin filters for particles with potentially arbitrary spin S (= 1/2, 1, 3/2,....) using a one-dimensional periodic chain of magnetic atoms as a quantum device. Describing the system within a tight-binding formalism we present an…
Molecular geometry prediction of flexible molecules, or conformer search, is a long-standing challenge in computational chemistry. This task is of great importance for predicting structure-activity relationships for a wide variety of…
A fundamental challenge in the design of photonic devices, and electromagnetic structures more generally, is the optimization of their overall architecture to achieve a desired response. To this end, topology or shape optimizers based on…
The High Luminosity upgrade of the Large Hadron Collider (HL-LHC) will produce particle collisions with up to 200 simultaneous proton-proton interactions. These unprecedented conditions will create a combinatorial complexity for…
A novel scheme for spin filters is proposed by studying the coherent transport of electrons through the quantum wires with lateral magnetic modulations. Unlike other schemes in the literature, the modulation in our scheme is much weaker…
This paper presents a novel intersection-based remapping method for isoparametric curvilinear meshes within the indirect arbitrary Lagrangian-Eulerian (ALE) framework, addressing the challenges of transferring physical quantities between…
Transition voltage spectroscopy (TVS) has recently been introduced as a spectroscopic tool for molecular junctions where it offers the possibility to probe molecular level energies at relatively low bias voltages. In this work we perform…
Controlling structural transitions between molecular configurations is crucial for advancing functional molecular electronics. While reversible switching of bistable two-state molecules has been achieved, creating molecular systems that can…
The design of the proposal distributions, and most notably the kernel parameters, are crucial for the performance of Markov chain Monte Carlo (MCMC) rendering. A poor selection of parameters can increase the correlation of the Markov chain…
We present Fusion Steering, an activation steering methodology that improves factual accuracy in large language models (LLMs) for question-answering (QA) tasks. This approach introduces flexible steering configurations, including full-layer…
We present a theoretical study of the transport characteristics of molecular junctions, where first-row diatomic molecules are attached to (001) gold and platinum electrodes. We find that the conductance of all of these junctions is of the…
Fault-tolerant quantum error correction is a necessity for any quantum architecture destined to tackle interesting, large-scale problems. Its theoretical formalism has been well founded for nearly two decades. However, we still do not have…
Molecules with versatile functionalities and well-defined structures, can serve as building blocks for extreme nanoscale devices. This requires their precise integration into functional heterojunctions, most commonly in the form of…
Ferroelectric tunnel junctions offer potential for non-volatile memory with low power, fast switching, and scalability, but their performance is limited by a high resistance-area product and a low tunnel electroresistance ratio. To address…
Superconducting qubits are a promising route to achieving large-scale quantum computers. A key challenge in realising large-scale superconducting quantum processors involves mitigating frequency collisions. In this paper, we present an…
One of recent trends [30, 31, 14] in network architec- ture design is stacking small filters (e.g., 1x1 or 3x3) in the entire network because the stacked small filters is more ef- ficient than a large kernel, given the same computational…
Accurate and efficient perception is essential for autonomous driving, where segmentation tasks such as drivable-area and lane segmentation provide critical cues for motion planning and control. However, achieving high segmentation accuracy…
Vortex pinning is a crucial factor that determines the critical current of practical superconductors and enables their diverse applications. However, the underlying mechanism of vortex pinning has long been elusive, lacking a clear…
Retrosynthesis, the process of breaking down a target molecule into simpler precursors through a series of valid reactions, stands at the core of organic chemistry and drug development. Although recent machine learning (ML) research has…