Related papers: Regional Embedding Enables High-Level Quantum Chem…
Selected theoretical developments in modeling of deposition of submicrometer size (submicron) particles on solid surfaces, with and without surface diffusion, of interest in colloid, polymer, and certain biological systems, are surveyed. We…
This paper develops a hybrid-size meshing scheme for target-dependent imaging in Chemical Species Tomography (CST). The traditional implementation of CST generally places the target field in the central region of laser sensing, the…
Here, we investigate the physical mechanisms that may enable squeezing a complex electromagnetic field distribution through a narrow and/or partially obstructed region with little amplitude and phase distortions. Following our recent works,…
Accurate quantum mechanical treatment of molecular reactions remains a longstanding challenge, especially for reactions involving deep potential wells and long-lived intermediate complexes. Here, we introduce an interaction region…
We propose a new embedding method for a single vector and for a pair of vectors. This embedding method enables: a) efficient classification and regression of functions of single vectors; b) efficient approximation of distance functions; and…
We provide novel random surface density functional theory (RSDFT) formulation in the case of geometric heterogeneous surface of solid media which is essential for description of thermodynamic properties of confined fluids. The major…
The settling of colloidal particles with short-ranged attractions is investigated via highly resolved immersed boundary simulations. At modest volume fractions, we show that inter-colloid attractions lead to clustering that reduces the…
It remains a prime question of how to describe the optical properties of large molecular clusters accurately. Quantum chemical methods capture essential electronic details but are infeasible for entire clusters, while optical simulations…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Deep learning-based super-resolution (SR) methods often perform pixel-wise computations uniformly across entire images, even in homogeneous regions where high-resolution refinement is redundant. We propose the Quadtree Diffusion Model…
We propose a compact and effective framework to fuse multimodal features at multiple layers in a single network. The framework consists of two innovative fusion schemes. Firstly, unlike existing multimodal methods that necessitate…
We introduce an absorption imaging technique for ultracold gases that suppresses interference fringes and coherence-induced artifacts by reducing the transverse spatial coherence of the imaging light. The method preserves the narrow…
We introduce a model for bidirectional retrieval of images and sentences through a multi-modal embedding of visual and natural language data. Unlike previous models that directly map images or sentences into a common embedding space, our…
Density matrix embedding theory (DMET) [Phys. Rev. Lett., 109, 186404 (2012)], introduced a new approach to quantum cluster embedding methods, whereby the mapping of strongly correlated bulk problems to an impurity with finite set of bath…
In this paper, we present a method of embedding physics data manifolds with metric structure into lower dimensional spaces with simpler metrics, such as Euclidean and Hyperbolic spaces. We then demonstrate that it can be a powerful step in…
A general polarizable embedded (PE) quantum mechanics/molecular mechanics scheme for periodic systems is presented, describing mutual polarization of the two subsystems. The QM system, described with density functional theory (DFT), is…
We show that a simple correlated wave function, obtained by applying a Jastrow correlation term to an Antisymmetrized Geminal Power (AGP), based upon singlet pairs between electrons, is particularly suited for describing the electronic…
In this paper, a novel QR decomposition-based compression scheme is combined with a volume integral equations method for the fast and efficient numerical computation of the scattering of electromagnetic fields from large scale metasurfaces,…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
Localized orbital-based quantum embedding, as originally formulated in the context of density matrix embedding theory (DMET), is revisited from the perspective of lattice density functional theory (DFT). An in-principle exact (in the sense…