Related papers: Even-handed subsystem selection in projection-base…
In quantum embedding theories, a quantum many-body system is divided into localized clusters of sites which are treated with an accurate `high-level' theory and glued together self-consistently by a less accurate `low-level' theory at the…
Machine learning advances chemistry and materials science by enabling large-scale exploration of chemical space based on quantum chemical calculations. While these models supply fast and accurate predictions of atomistic chemical…
Conformal surface parameterization is useful in graphics, imaging and visualization, with applications to texture mapping, atlas construction, registration, remeshing and so on. With the increasing capability in scanning and storing data,…
An accurate description of strong correlation is quintessential for the exploration of emerging chemical phenomena. While near-term variational quantum algorithms provide a theoretically scalable framework for quantum chemical problems, the…
We introduce the first learning-based dense matching algorithm, termed Equirectangular Projection-Oriented Dense Kernelized Feature Matching (EDM), specifically designed for omnidirectional images. Equirectangular projection (ERP) images,…
Density matrix embedding theory (DMET) provides a theoretical framework to treat finite fragments in the presence of a surrounding molecular or bulk environment, even when there is significant correlation or entanglement between the two. In…
One of the goals in the development of large scale electronic structure methods is to perform calculations explicitly for a localised region of a system, while still taking into account the rest of the system outside of this region. An…
With the aim of establishing a framework to efficiently perform the practical application of quantum chemistry simulation on near-term quantum devices, we envision a hybrid quantum--classical framework for leveraging problem decomposition…
Identical particles and entanglement are both fundamental components of quantum mechanics. However, when identical particles are condensed in a single spatial mode, the standard notions of entanglement, based on clearly identifiable…
We consider the problem of constructing quantum operations or channels, if they exist, that transform a given set of quantum states $\{\rho_1, \dots, \rho_k\}$ to another such set $\{\hat\rho_1, \dots, \hat\rho_k\}$. In other words, we must…
We introduce an approach to treat localized correlated electronic states in the otherwise weakly correlated host medium. Here, the environment is dynamically downfolded on the correlated subspace. It is captured via renormalization of one…
Problems in scientific computing, such as distributing large sparse matrix operations, have analogous formulations as hypergraph partitioning problems. A hypergraph is a generalization of a traditional graph wherein "hyperedges" may connect…
A new algorithm to perform coherent mode decomposition of the undulator radiation is proposed. It is based in separating the horizontal and vertical directions, reducing the problem by working with one-dimension wavefronts. The validity…
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,…
The localized operator partitioning method [Y. Khan and P. Brumer, J. Chem. Phys. 137, 194112 (2012)] rigorously defines the electronic energy on any subsystem within a molecule and gives a precise meaning to the subsystem ground and…
Recently, the complexity behind manipulations of reflected fields by metasurfaces has been addressed showing that, even in the simplest scenarios, non-local response and excitation of auxiliary evanescent fields are required for perfect…
We introduce a new Partition of Unity Method for the numerical homogenization of elliptic partial differential equations with arbitrarily rough coefficients. We do not restrict to a particular ansatz space or the existence of a finite…
We propose algorithms for solving convective-diffusion partial differential equations (PDEs), which model surfactant concentration and heat transport on evolving surfaces, based on intrinsic kernel-based meshless collocation methods. The…
A Hamiltonian based approach using spatially localized projection operators is introduced to give precise meaning to the chemically intuitive idea of the electronic energy on a quantum subsystem. This definition facilitates the study of…
Metasurfaces can be designed to achieve prescribed functionality. Careful meta-atom design and arrangement achieve homogeneous and inhomogeneous layouts that can enable exceptional capabilities to manipulate incident waves. Inherently, the…