Related papers: Optimizing Conical Intersections Without Explicit …

Microfluidic devices are gaining attention for their small size and ability to handle tiny fluid volumes. Mixing fluids efficiently at this scale, known as micromixing, is crucial. This article builds upon previous research by introducing a…

This paper revisits the fundamental equations for the solution of the frictionless unilateral normal contact problem between a rough rigid surface and a linear elastic half-plane using the boundary element method (BEM). After recasting the…

We consider the problem of jointly optimizing users' offloading decisions, communication and computing resource allocation in a sliced multi-cell mobile edge computing (MEC) network. We minimize the weighted sum of the gap between the…

Ab initio quantum chemistry calculations are performed for the mixed alkali triatomic system. Global minima of the ground and first excited doublet states of the trimer are found and Born-Oppenheimer potential energy surfaces of the Li atom…

The idea of using fragment embedding to circumvent the high computational scaling of accurate electronic structure methods while retaining high accuracy has been a long-standing goal for quantum chemists. Traditional fragment embedding…

In this paper, we consider massive multiple-input-multiple-output (MIMO) communication systems with a uniform planar array (UPA) at the base station (BS) and investigate the downlink precoding with imperfect channel state information (CSI).…

Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…

Collider experiments are one of the most promising ways to constrain Dark Matter (DM) interactions. For several types of DM-Standard Model couplings, a meaningful interpretation of the results requires to go beyond effective field theory,…

This paper investigates energy-minimization finite-element approaches for the computation of nematic liquid crystal equilibrium configurations. We compare the performance of these methods when the necessary unit-length constraint is…

Within a 2-D scattering model, we investigate the vibrational relaxation of an idealized molecule colliding with a metal surface. Two perturbative nonadiabatic dynamics schemes are compared: $(i)$ electronic friction (EF) and $(ii)$…

For the prototypical diatomic-molecule - diatomic molecule interactions H2-HX and H2-X2, where X = F, Cl, Br, quantum-chemical ab initio calculations are carried out on grids of the configuration space, which permit a spherical-harmonics…

We present a simple and non-empirical method to determine optimal scaling coefficients, within the (spin-component)-scaled MP2 approach, for calculating intermolecular potential energies of noncovalently-interacting systems. The method is…

In recent years, the embedding approach for solving switched optimal control problems has been developed in a series of papers. However, the embedding approach, which advantageously converts the hybrid optimal control problem to a classical…

Light-induced conical intersections (LICIs) can be formed both by standing or by running laser waves. The position of a LICI is determined by the laser frequency while the laser intensity controls the strength of the nonadiabatic coupling.…

Motivated by a problem originating in the study of defect structures in nematic liquid crystals, we describe and study a numerical algorithm for the resolution of a Plateau-like problem. The energy contains the area of a two-dimensional…

Although selected configuration interaction (SCI) algorithms can tackle much larger Hilbert spaces than the conventional full CI (FCI) method, the scaling of their computational cost with respect to the system size remains inherently…

Over the course of the past few decades, the field of computational chemistry has managed to manifest itself as a key complement to more traditional lab-oriented chemistry. This is particularly true in the wake of the recent renaissance of…

We present a practical numerical method for evaluating the Lagrange multipliers necessary for maintaining a constrained linear geometry of particles in dynamical simulations. The method involves no iterations, and is limited in accuracy…

We study non-coherent detection schemes for molecular communication (MC) systems that do not require knowledge of the channel state information (CSI). In particular, we first derive the optimal maximum likelihood (ML) multiple-symbol (MS)…

We developed a least squares fitter used for extracting expected physics parameters from the correlated experimental data in high energy physics. This fitter considers the correlations among the observables and handles the nonlinearity…