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We propose a multiscale method for mixed-dimensional elliptic problems with highly heterogeneous coefficients arising, for example, in the modeling of fractured porous media. The method is based on the Localized Orthogonal Decomposition…
The Many-Body Expansion (MBE) is a useful tool to simulate condensed phase chemical systems, often avoiding the steep computational cost of usual electronic structure methods. However, it often requires higher than 2-body terms to achieve…
Cross-lingual transfer of word embeddings aims to establish the semantic mappings among words in different languages by learning the transformation functions over the corresponding word embedding spaces. Successfully solving this problem…
The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and…
Entropic Dynamics (ED) is a framework in which Quantum Mechanics is derived as an application of entropic methods of inference. In ED the dynamics of the probability distribution is driven by entropy subject to constraints that are codified…
This paper presents a novel formulation and solution of orbit determination over finite time horizons as a learning problem. We present an approach to orbit determination under very broad conditions that are satisfied for n-body problems.…
We present an embedding technique for metallic systems that makes it possible to model energy dissipation into substrate phonons during surface chemical reactions from first principles. The separation of chemical and elastic contributions…
The stochastic density functional theory (DFT) [Phys. Rev. Lett. 111, 106402 (2013)] is a valuable linear scaling approach to Kohn-Sham DFT that does not rely on the sparsity of the density matrix. Linear (and often sub-linear) scaling is…
Robotic manipulation research has investigated contact-rich problems and strategies that require robots to intentionally collide with their environment, to accomplish tasks that cannot be handled by traditional collision-free solutions. By…
Quantum embedding theories are powerful tools for approximately solving large-scale strongly correlated quantum many-body problems. The main idea of quantum embedding is to glue together a highly accurate quantum theory at the local scale…
This paper is concerned with quadrature/cubature rules able to deal with multiple subspaces of functions, in such a way that the integration points are common for all the subspaces, yet the weights are tailored to each specific subspace.…
In this paper we suggest a simple analytical method for description of electromagnetic properties of a geometrically regular two-dimensional subwavelength arrays (metasurfaces) formed by particles with randomly fluctuating polarizabilities.…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
We present a detailed discussion of self-energy embedding theory (SEET) which is a quantum embedding scheme allowing us to describe a chosen subsystem very accurately while keeping the description of the environment at a lower cost. We…
Ordinal Embedding places n objects into R^d based on comparisons such as "a is closer to b than c." Current optimization-based approaches suffer from scalability problems and an abundance of low quality local optima. We instead consider a…
We present a variational quantum algorithm for structural mechanical problems, specifically addressing crack opening simulations that traditionally require extensive computational resources. Our approach provides an alternative solution for…
The general theory for quantum simulation of cubic semiconductor n-MOSFETs is presented within the effective mass equation approach. The full three-dimensional transport problem is described in terms of coupled transverse subband modes…
Superselection rules (SSRs), linked to the conservation of physical quantities such as parity or particle number, impose constraints on allowable physical operations in fermionic systems. This affects the amount of extractable mode…
When modeling geostatistical or areal data, spatial structure is commonly accommodated via a covariance function for the former and a neighborhood structure for the latter. In both cases the resulting spatial structure is a consequence of…
Multienzyme cascaded reactions are widely utilized because they can generate value-added biomaterials and biodevices from simple raw materials. However, how to promote the catalytic efficiency and synergistic effect of the multienzyme…