Related papers: A Simple and Effective Solution to the Constrained…
Machine learning has been increasingly utilized in the field of biomedical research to accelerate the drug discovery process. In recent years, the emergence of quantum computing has been followed by extensive exploration of quantum machine…
In the present study, a discrete forcing Immersed Boundary Method (IBM) is proposed for the numerical simulation of high-speed flow problems including heat exchange. The flow field is governed by the compressible Navier-Stokes equations,…
Continuum solvation models are becoming increasingly relevant in condensed matter simulations, allowing to characterize materials interfaces in the presence of wet electrified environments at a reduced computational cost with respect to all…
The quantum circuit Born machine (QCBM) is a quantum physics inspired implicit generative model naturally suitable for learning binary images, with a potential advantage of modeling discrete distributions that are hard to simulate…
We introduce the multivariate decomposition finite element method (MDFEM) for solving elliptic PDEs with uniform random diffusion coefficients. We show that the MDFEM can be used to reduce the computational complexity of estimating the…
In practical communication and computation systems, errors occur predominantly in adjacent positions rather than in a random manner. In this paper, we develop a stabilizer formalism for quantum burst error correction codes (QBECC) to combat…
The Random Batch Method (RBM) is an effective technique to reduce the computational complexity when solving certain stochastic differential problems (SDEs) involving interacting particles. It can transform the computational complexity from…
Quantum computing shows substantial potential in accelerating simulations and alleviating memory bottlenecks in computational fluid dynamics (CFD), owing to its inherent properties of superposition and entanglement. The lattice Boltzmann…
We develop an immersed-boundary approach to modeling reaction-diffusion processes in dispersions of reactive spherical particles, from the diffusion-limited to the reaction-limited setting. We represent each reactive particle with a…
We propose and analyze a method for improving quantum chemical energy calculations on a quantum computer impaired by decoherence and shot noise. The error mitigation approach relies on the fact that the one- and two-particle reduced density…
Complex soft matter systems can be efficiently studied with the help of adaptive resolution simulation methods, concurrently employing two levels of resolution in different regions of the simulation domain. The non-matching properties of…
This paper presents an improved immersed moving boundary model (IBM) for solving complex fluid-particle interactions in a coupled lattice Boltzmann method (LBM) and an adhesive discrete element method (DEM), using the "partially saturated…
Quantum computing promises exponential improvements in solving large systems of partial differential equations (PDE), which forms a bottleneck in high-resolution computational fluid dynamics (CFD) simulations, in, among others, aerospace…
We analyse and implement a quasi-Monte Carlo (QMC) finite element method (FEM) for the forward problem of uncertainty quantification (UQ) for the Helmholtz equation with random coefficients, both in the second-order and zero-order terms of…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
The aim of this paper is to develop and analyze numerical schemes for approximately solving the backward problem of subdiffusion equation involving a fractional derivative in time with order $\alpha\in(0,1)$. After using quasi-boundary…
Purpose: To develop a fat-water separation approach that corrects bipolar readout gradient induced effects, without additional scans, that is compatible with any fat-water separation method. Theory and Methods: The proposed approach…
Solvation is a notoriously difficult and nagging problem for the rigorous theoretical description of chemistry in the liquid phase. Successes and failures of various approaches ranging from implicit solvation modeling through dielectric…
Quantum chemical calculations on quantum computers have been focused mostly on simulating molecules in gas-phase. Molecules in liquid solution are however most relevant for Chemistry. Continuum solvation models represent a good compromise…
A theoretical scheme for the treatment of an open molecular system with electrons and nuclei is proposed. The idea is based on the Grand Canonical description of a quantum region embedded in a classical reservoir of molecules. Electronic…