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We present a quantum algorithm for simulating quantum chemistry with gate complexity $\tilde{O}(N^{1/3} \eta^{8/3})$ where $\eta$ is the number of electrons and $N$ is the number of plane wave orbitals. In comparison, the most efficient…
As a milestone for general-purpose computing machines, we demonstrate that quantum processors can be programmed to efficiently simulate dynamics that are not native to the hardware. Moreover, on noisy devices without error correction, we…
Nonlinear spectroscopy is a cornerstone of quantum science, providing unique access to multi-point correlations, quantum coherence, and couplings that are invisible to linear methods. However, classical simulation of these phenomena is…
We discuss the fundamentals of the implicit moment method for Particle In Cell (PIC) simulation as presently implemented in the CELESTE3D code. We present the method in its fully electromagnetic and fully kinetic version. The application of…
In this paper, we construct a type of interacting particle systems to approximate a class of stochastic different equations whose coefficients depend on the conditional probability distributions of the processes given partial observations.…
All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes. One important requirement is a sufficiently realistic and detailed description of the underlying intermolecular…
Deep learning has shown great potential for modeling the physical dynamics of complex particle systems such as fluids. Existing approaches, however, require the supervision of consecutive particle properties, including positions and…
Computational modelling is helpful for elucidating the cellular mechanisms driving biological morphogenesis. Previous simulation studies of blood vessel growth based on the Cellular Potts model (CPM) proposed that elongated, adhesive or…
We present an inference scheme of long timescale, non-exponential kinetics from Molecular Dynamics simulations accelerated by stochastic resetting. Standard simulations provide valuable insight into chemical processes but are limited to…
We show how the Gillespie algorithm, originally developed to describe coupled chemical reactions, can be used to perform numerical simulations of a granular intruder particle colliding with thermalized bath particles. The algorithm…
The practice-based learning methodologies offer to undergraduate professors different ways to illustrate certain general physic principles. Traditional experimental workbenches have been extensively used during decades for academic lessons…
We present the implementation of two advanced capillary bridge approximations within the Discrete Element Method (DEM) framework of the open-source code MercuryDPM. While MercuryDPM already includes a simplified version of the Willett…
We discuss three different aspects of the quantum dynamics of bio-molecular systems and more generally complex networks in the presence of strongly coupled environments. Firstly, we make a case for the systematic study of fundamental…
A simple reweighting scheme is proposed for Monte Carlo simulations of interacting particle systems, permitting one to study various parameter values in a single study, and improving efficiency by an order of magnitude. Unlike earlier…
Faceted shapes, such as polyhedra, are commonly found in systems of nanoscale, colloidal, and granular particles. Many interesting physical phenomena, like crystal nucleation and growth, vacancy motion, and glassy dynamics are challenging…
We study the particle-scale dynamics that give rise to bulk flow behaviours of highly concentrated particle-fluid mixtures using discrete element method (DEM) simulations. We utilize boundary conditions of a stress-controlled shear cell and…
Biochemical reactions involving three or more reactants, called higher-molecular reactions, play an important role in theoretical systems and synthetic biology. In particular, such reactions underpin a variety of important bio-dynamical…
Simulation of the interaction of light with matter, including at the few-photon level, is important for understanding the optical and optoelectronic properties of materials, and for modeling next-generation non-linear spectroscopies that…
We present a minimal model for simulating dynamics of assorted lipid assemblies in a computationally efficient manner. Our model is particle-based and consists of coarse-grained beads put together on a modular platform to give generic…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…