Related papers: ELSI -- An Open Infrastructure for Electronic Stru…
The identification of spectral lines can be a tedious process requiring the interrogation of large spectroscopic databases, but it does lend itself to software algorithms that can determine the characteristics of candidate line…
Accessing precisely to the phase variation of electronic wave-packet (EWP) provides unprecedented spatiotemporal information of microworld. A radial interference pattern at near-zero energy has been widely observed in experiments of…
Entity Resolution (ER) is typically implemented as a batch task that processes all available data before identifying duplicate records. However, applications with time or computational constraints, e.g., those running in the cloud, require…
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…
Using first principles, classical potentials, and elasticity theory, we investigated the structure of a semiconductor/semiconductor interface with a high lattice mismatch, SiC/Si(001). Among several tested possible configurations, a…
Isogeometrically enriched finite elements offer efficient localized isogeometric analysis (IGA) enrichment for numerical simulations involving large computational domains. This is achieved by employing surface enriched elements to interface…
A new scheme of first-principles computation for strongly correlated electron systems is proposed. This scheme starts from the local-density approximation (LDA) at high-energy band structure, while the low-energy effective Hamiltonian is…
Polar discontinuities occurring at interfaces between two different materials constitute both a challenge and an opportunity in the study and application of a variety of devices. In order to cure the large electric field occurring in such…
Trapped-ion computing is a leading architecture in the pursuit of scalable and high fidelity quantum systems. Modular quantum architectures based on photonic interconnects offer a promising path for scaling trapped ion devices. In this…
We prove that the electronic density of states (DOS) for 2D incommensurate layered structures, where Bloch theory does not apply, is well-defined as the thermodynamic limit of finite clusters. In addition, we obtain an explicit…
We present a computational study of the adhesive and structural properties of the Al/Al2O3 interfaces as building blocks of the Metal-Insulator-Metal (MIM) tunnel devices, where electron transport is accomplished via tunnelling mechanism…
We review recent ab initio molecular dynamics studies of electrode/electrolyte interfaces in lithium ion batteries. Our goals are to introduce experimentalists to simulation techniques applicable to models which are arguably most faithful…
Dense embedding-based retrieval is widely used for semantic search and ranking. However, conventional two-stage approaches, involving contrastive embedding learning followed by approximate nearest neighbor search (ANNS), can suffer from…
Accurately modeling the electronic structure of water across scales, from individual molecules to bulk liquid, remains a grand challenge. Traditional computational methods face a critical trade-off between computational cost and efficiency.…
Dielectric structures composed of many inclusions that manipulate light in ways the bulk materials cannot are commonly seen in the field of metamaterials. In these structures, each inclusion depends on a set of parameters such as location…
The purpose of this paper is to introduce a communication model for Large Intelligent Surfaces (LIS). A LIS is modelled as a collection of tiny closely spaced antenna elements. Due to the proximity of the elements, mutual coupling arises.…
In this paper we present a new thin-wall eddy current modeling code, ThinCurr, for studying inductively-coupled currents in 3D conducting structures -- with primary application focused on the interaction between currents flowing in coils,…
Electrochemical Impedance Spectroscopy (EIS) is a non-invasive technique widely used for understanding charge transfer and charge transport processes in electrochemical systems and devices. Standard approaches for the interpretation of EIS…
Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method based on eigenfunction expansion, we formulate a spectral method…
Behavioral patterns captured in embeddings learned from interaction data are pivotal across various stages of production recommender systems. However, in the initial retrieval stage, practitioners face an inherent tradeoff between embedding…