Related papers: Wavefunction-based electrostatic-embedding QM/MM u…
A QM/MM implementation for periodic systems is reported. This is done for the case of molecules and for systems with two and three-dimensional periodicity, which is suitable to model electrolytes in contact with electrodes. Tests on…
In the last few years we have been developing a Monte Carlo simulation method to cope with systems of many electrons and ions in the Born-Oppenheimer (BO) approximation, the Coupled Electron-Ion Monte Carlo Method (CEIMC). Electronic…
The Fermi-Hubbard model (FHM) is a simple yet rich model of strongly interacting electrons with complex dynamics and a variety of emerging quantum phases. These properties make it a compelling target for digital quantum simulation.…
In this work, we present a semiclassical approach to model Intermolecular Coulombic Electron Capture (ICEC) in aqueous solutions using molecular dynamics simulations with OpenMM. We investigate the behavior of an excess electron in the…
We introduce an efficient method to simulate dynamics of an interacting quantum impurity coupled to non-interacting fermionic reservoirs. Viewing the impurity as an open quantum system, we describe the reservoirs by their Feynman-Vernon…
The never-ending computational demand from simulations of turbulence makes computational fluid dynamics (CFD) a prime application use case for current and future exascale systems. High-order finite element methods, such as the spectral…
Assembly of colloidal particles on fluid interfaces is a promising technique for synthesizing two-dimensional micro-crystalline materials useful in fields as diverse as biomedicine1, materials science2, mineral flotation3 and food…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
Out-of-equilibrium fermionic quantum impurity models (QIM), describing a small interacting system coupled to a continuous fermionic bath, play an important role in condensed matter physics. Solving such models is a computationally demanding…
In this paper, we propose a novel method for frequency modulated continuous wave (FMCW) radar mutual interference mitigation (IM) based on the discrete fractional Fourier transform (DFrFT). Interference chirps are detected and mitigated by…
Quantum computers promise to revolutionise electronic simulations by overcoming the exponential scaling of many-electron problems. While electronic wave functions can be represented using a product of fermionic unitary operators, shallow…
In this work, we test a recently developed method to enhance classical auxiliary-field quantum Monte Carlo (AFQMC) calculations with quantum computers against examples from chemistry and material science, representatives of classes of…
Quantum computers potentially have an exponential advantage over classical computers for the quantum simulation of many-fermion quantum systems. Nonetheless, fermions are more expensive to simulate than bosons due to the fermionic encoding…
In this paper we report a semianalytical model of the mass transfer impedance in microfluidic electrochemical chips (MEC). It is based on the molar advection diffusion equation in a microfluidic channel with a Poiseuille flow and an…
Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly benefiting electrochemistry, catalysis, and…
The XDEM multi-physics and multi-scale simulation platform roots in the Ex- tended Discrete Element Method (XDEM) and is being developed at the In- stitute of Computational Engineering at the University of Luxembourg. The platform is an…
An adpative integration technique for time advancement of particle motion in the context of coupled computational fluid dynamics (CFD) - discrete element method (DEM) simulations is presented in this work. CFD-DEM models provide an accurate…
We present a computational study of static and dynamic linear polarizabilities in solution. We use different theoretical approaches to describe solvent effects, ranging from quantum mechanics/molecular mechanics (QM/MM) to quantum embedding…
In this work, the Immersed Boundary Method (IBM) with feedback forcing introduced by Goldstein et al. (1993) and often referred in the literature as the Virtual Boundary Method (VBM), is addressed. The VBM has been extensively applied both…
Quantum computers have a potential for solving quantum chemistry problems with higher accuracy than classical computers. Quantum computing quantum Monte Carlo (QC-QMC) is a QMC with a trial state prepared in quantum circuit, which is…