Related papers: Optimizing Conical Intersections Without Explicit …
This paper outlines an energy-minimization finite-element approach to the modeling of equilibrium configurations for nematic liquid crystals in the presence of internal and external electric fields. The method targets minimization of system…
A faithful description of chemical processes requires exploring extended regions of the molecular potential energy surface (PES), which remains challenging for strongly correlated systems. Transferable deep-learning variational Monte Carlo…
The construction of optimal linear block error-correcting codes is not an easy problem, for this, many studies describe methods for generating good error correcting codes in terms of minimum distance. In a previous work, we have presented…
We propose a refined scheme of deriving an effective low-energy Hamiltonian for materials with strong electronic Coulomb correlations beyond density functional theory (DFT). By tracing out the electronic states away from the target degrees…
This paper is devoted to the design of precoders maximizing the ergodic mutual information (EMI) of bi-correlated flat fading MIMO systems equiped with MMSE receivers. The channel state information and the second order statistics of the…
We introduce a robust optimization method for flip-free distortion energies used, for example, in parametrization, deformation, and volume correspondence. This method can minimize a variety of distortion energies, such as the symmetric…
The theoretical minimum emittance cells are the optimal configurations for achieving the absolute minimum emittance, if specific optics constraints are satisfied at the middle of the cell's dipole. Linear lattice design options based on an…
In this paper, we develop the constraint energy minimization generalized multiscale finite element method (CEM-GMsFEM) in mixed formulation applied to parabolic equations with heterogeneous diffusion coefficients. The construction of the…
Asymptotics-based configuration-interaction (CI) methods [G. Friesecke and B. D. Goddard, Multiscale Model. Simul. 7, 1876 (2009)] are a class of CI methods for atoms which reproduce, at fixed finite subspace dimension, the exact…
Simulating electrified metal/water interfaces with explicit solvent under constant potential is essential for understanding electrochemical processes, yet remains prohibitively expensive with ab initio methods. We present TRECI, a…
Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many…
Transition metal complexes present significant challenges for electronic structure theory due to strong electron correlation arising from partially filled $d$-orbitals. We compare our recently developed Tensor Product Selected Configuration…
Electromagnetic metasurfaces offer the capability to realize almost arbitrary power conserving field transformations. These field transformations are governed by the generalized sheet transition conditions, which relate the tangential…
The double-cone ignition (DCI) scheme holds a promising perspective for laser driven fusion energy and astrophysics. However, optimizing the laser irradiation uniformity under the constraints of limited laser beams and a given cone angle…
We present a new method for the optimization of large configuration interaction (CI) expansions in the quantum Monte Carlo (QMC) framework. The central idea here is to replace the non-orthogonal variational optimization of CI coefficients…
This paper defines the basis of a new hierarchical framework for segmentation algorithms based on energy minimization schemes. This new framework is based on two formal tools. First, a combinatorial pyramid encode efficiently a hierarchy of…
Single-particle imaging with X-ray free-electron lasers depends crucially on algorithms that merge large numbers of weak diffraction patterns despite missing measurements of parameters such as particle orientations. The…
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…
We investigate the local and global optimality of the triangular, square, simple cubic, face-centred-cubic (FCC), body-centred-cubic (BCC) lattices and the hexagonal-close-packing (HCP) structure for a potential energy per point generated…
We develop a new scheme for determining molecular partial atomic charges (PACs) with external electrostatic potential (ESP) closely mimicking that of the molecule. The PACs are the "minimal corrections" to a reference-set of PACs necessary…