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This work presents an Iterative Constraint Energy Minimizing Generalized Multiscale Finite Element Method (ICEM-GMsFEM) for solving the contact problem with high contrast coefficients. The model problem can be characterized by a variational…
Trapped two-component Fermi gases allow for the investigation of the so-called BCS-BEC crossover by tuning the interspecies atom-atom $s$-wave scattering length scattering $a^{(aa)}$ from attractive to repulsive, including vanishing and…
We explore the simulation of conical intersections (CIs) on quantum devices, setting the groundwork for potential applications in nonadiabatic quantum dynamics within molecular systems. The intersecting potential energy surfaces of…
Understanding and optimizing the properties of solar cells is becoming a key issue in the search for alternatives to nuclear and fossil energy sources. A theoretical analysis via numerical simulations involves solving Maxwell's Equations in…
We address a specific case of the matroid intersection problem: given a set of graphs sharing the same set of vertices, select a minimum cycle basis for each graph to maximize the size of their intersection. We provide a comprehensive…
We consider a model of a molecular junction made of BDT (benzene dithiol) molecule trapped between two Au(100) leads. Using the ab initio approach implemented in the SIESTA package we look for the optimal configuration of the molecule as a…
Magnetic exchange interactions govern the macroscopic magnetic behavior of solids and underpin both fundamental spin phenomena and emerging technologies. The accurate and efficient determination of these interactions is therefore critical…
This paper investigates an uplink non-orthogonal multiple access (NOMA)-based mobile-edge computing (MEC) network. Our objective is to minimize the total energy consumption of all users including transmission energy and local computation…
A recently developed model chemistry (denoted as junChS [Alessandrini et al J. Chem. Theory Comput. 2020, 16, 988-1006]) has been extended to the employment of explicitly-correlated (F12) methods. This led us to propose a family of…
In this paper, we propose a low-rank coordinate descent approach to structured semidefinite programming with diagonal constraints. The approach, which we call the Mixing method, is extremely simple to implement, has no free parameters, and…
The choice of the electronic representation in on-the-fly quantum dynamics is crucial. The adiabatic representation is appealing since adiabatic states are readily available from quantum chemistry packages. The nuclear wavepackets are then…
A potential energy surface for the lowest quartet electronic state of lithium trimer is developed and used to study spin-polarized Li + Li_2 collisions at ultralow kinetic energies. The potential energy surface allows barrierless atom…
Ab initio quantum chemical methods for accurately computing interactions between molecules have a wide range of applications but are often computationally expensive. Hence, selecting an appropriate method based on accuracy and computational…
In this paper, we discuss the second-order finite element method (FEM) and finite difference method (FDM) for numerically solving elliptic cross-interface problems characterized by vertical and horizontal straight lines, piecewise constant…
In this paper, we develop the constrained energy minimizing generalized multiscale finite element method (CEM-GMsFEM) with mixed boundary conditions (Dirichlet and Neumann) for the elasticity equations in high contrast media. By a special…
By combining Hartree-Fock with a neural-network-supported quantum-cluster solver proposed recently in the context of solid-state lattice models, we formulate a scheme for selective neural-network configuration interaction (NNCI)…
To accomplish a task within limited operation time typically requires an excess expense of energy, whose minimum is of practical importance for the optimal design in various applications, especially in the industrial separation of mixtures…
Diffusion quantum Monte Carlo (DMC) and coupled cluster theory [CCSD(T)] are widely-employed benchmark methods for noncovalent interactions (NCIs). However, recent studies have reported notable discrepancies across several hydrogen-bonded…
Accurately and efficiently predicting the equilibrium geometries of large molecules remains a central challenge in quantum computational chemistry, even with hybrid quantum-classical algorithms. Two major obstacles hinder progress: the…
Triply periodic minimal surface (TPMS) metamaterials characterized by mathematically-controlled topologies exhibit better mechanical properties compared to uniform structures. The unit cell topology of such metamaterials can be further…