Computational Physics
We present the extension of the quantum/classical polarizable fluctuating charge model to the calculation of single residues of quadratic response functions, as required for the computational modeling of two-photon absorption…
Probabilistic computing has been introduced to operate functional networks using a probabilistic bit (p-bit), generating 0 or 1 probabilistically from its electrical input. In contrast to quantum computers, probabilistic computing enables…
A Riemannian stochastic representation of model uncertainties in molecular dynamics is proposed. The approach relies on a reduced-order model, the projection basis of which is randomized on a subset of the Stiefel manifold characterized by…
This paper discusses how to improve the Boris pusher used to advance relativistic charged particles in fixed electromagnetic fields. We first derive a simpler solution to a flaw previously discovered by others. We then derive a new analytic…
Large-scale earthquake sequence simulations using the boundary element method (BEM) incur extreme computational costs through multiplying a dense matrix with a slip rate vector. Hierarchical matrices (H-matrices) have often been used to…
Proteins are made of atoms constantly fluctuating, but can occasionally undergo large-scale changes. Such transitions are of biological interest, linking the structure of a protein to its function with a cell. Atomic-level simulations, such…
We present a new family of relativistic lattice kinetic schemes for the efficient simulation of relativistic flows in both strongly-interacting (fluid) and weakly-interacting (rarefied gas) regimes. The method can also deal with both…
In recent work we presented an explicit and non-perturbative derivation of the classical radiation reaction force for a cut-off modelled by a special choice of tubes of finite radius around the charge trajectories. In this paper, we provide…
Event generators simulate particle interactions using Monte Carlo techniques, providing the primary connection between experiment and theory in experimental high energy physics. These software packages, which are the first step in the…
We propose a fast and robust scheme for the direct minimization of the Ohta-Kawasaki energy that characterizes the microphase separation of diblock copolymer melts. The scheme employs a globally convergent modified Newton method with line…
Describing the (a) electronic and magnetic properties (EMP) of antiferromagnetic or paramagnetic phases of compounds generally requires the knowledge of (b) the spin configurations and lattice structure (SCLS) of such phases at a given…
We provide a Boltzmann-type kinetic description for dilute polymer solutions based on two-fluid theory. This Boltzmann-type description uses a quasi-equilibrium based relaxation mechanism to model collisions between a polymer dumbbell and a…
We develop an accurate, highly efficient and scalable random batch Ewald (RBE) method to conduct simulations in the isothermal-isobaric ensemble (the NPT ensemble) for charged particles in a periodic box. After discretizing the Langevin…
Parameter reconstructions are indispensable in metrology. Here, the objective is to to explain $K$ experimental measurements by fitting to them a parameterized model of the measurement process. The model parameters are regularly determined…
Recovering the transmission matrix of a disordered medium is a challenging problem in disordered photonics. Usually, its reconstruction relies on a complex inversion that aims at connecting a fully-controlled input to the deterministic…
The use of Euler-Lagrange methods on unstructured grids extends their application area to more versatile setups. However, the lack of a regular topology limits the scalability of distributed parallel methods, especially for routines that…
Machine learning (ML) force fields are one of the most common applications of ML methods in the field of physical and chemical science. In the optimal case, they are able to reach accuracy close to the first principles methods with…
We analyze the time-reversible mechanics of two irreversible simulation types. The first is a dissipative one-dimensional heat-conducting oscillator exposed to a temperature gradient in a three-dimensional phase space with coordinate $q$,…
This work is concerned with the development of a numerical modelling approach for studying the time-accurate response of aerospace fasteners subjected to high electrical current loading from a simulated lightning strike. The…
Kinetic simulations of collisionless (or weakly collisional) plasmas using the Vlasov equation are often infeasible due to high resolution requirements and the exponential scaling of computational cost with respect to dimension. Recently,…