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Particle-in-cell methods with stochastic collision models are commonly used to simulate collisional plasma dynamics, with applications ranging from hypersonic flight to semiconductor manufacturing. Code verification of such methods is…
Molecular dynamics (MD) simulates the time evolution of atomic systems governed by interatomic forces, and the fidelity of these simulations depends critically on the underlying force model. Classical force fields (CFFs) rely on fixed…
The predominance of Kohn-Sham density functional theory (KS-DFT) for the theoretical treatment of large experimentally relevant systems in molecular chemistry and materials science relies primarily on the existence of efficient software…
We outline how auxiliary-field quantum Monte Carlo (AFQMC) can leverage graphical processing units (GPUs) to accelerate the simulation of solid state sytems. By exploiting conservation of crystal momentum in the one- and two-electron…
Classical molecular dynamics (MD) simulations are important tools in life and material sciences since they allow studying chemical and biological processes in detail. However, the inherent scalability problem of particle-particle…
We present an alternative GPU acceleration for plane waves pseudopotentials electronic structure codes designed for systems that have small unit cells but require a large number of k points to sample the Brillouin zone as happens, for…
Earth system models (ESM) demand significant hardware resources and energy consumption to solve atmospheric chemistry processes. Recent studies have shown improved performance from running these models on GPU accelerators. Nonetheless,…
We present implementations of a fourth-order symplectic integrator on graphic processing units for three $N$-body models with long-range interactions of general interest: the Hamiltonian Mean Field, Ring and two-dimensional self-gravitating…
In general, the constituents of the bulk matter produced in heavy-ion collisions carry, besides electric charge, multiple other conserved quantum numbers like baryon number and strangeness. Therefore, an electric field will not only…
Coarse graining (CG) enables the investigation of molecular properties for larger systems and at longer timescales than the ones attainable at the atomistic resolution. Machine learning techniques have been recently proposed to learn CG…
Networks of interconnected resistors, springs and beams, or pores are standard models of studying scalar and vector transport processes in heterogeneous materials and media, such as fluid flow in porous media, and conduction, deformations,…
The calculation of caloric properties such as heat capacity, Joule-Thomson coefficients and the speed of sound by classical force-field-based molecular simulation methodology has received scant attention in the literature, particularly for…
We present a scalable dissipative particle dynamics simulation code, fully implemented on the Graphics Processing Units (GPUs) using a hybrid CUDA/MPI programming model, which achieves 10-30 times speedup on a single GPU over 16 CPU cores…
This paper presents the benchmarking and scaling studies of a GPU accelerated three dimensional compressible magnetohydrodynamic code. The code is developed keeping an eye to explain the large and intermediate scale magnetic field…
Simulations are vital for understanding and predicting the evolution of complex molecular systems. However, despite advances in algorithms and special purpose hardware, accessing the timescales necessary to capture the structural evolution…
Recent molecular dynamics simulation methods have enabled thermal conductivity of bulk materials to be estimated. In these simulations, periodic boundary conditions are used to extend the system dimensions to the thermodynamic limit. Such a…
We present the construction of molecular force fields for small molecules (less than 25 atoms) using the recently developed symmetrized gradient-domain machine learning (sGDML) approach [Chmiela et al., Nat. Commun. 9, 3887 (2018); Sci.…
Charged particle transport is an important energy transport mode in the combustion process of inertial confinement fusion plasma. On the one hand, charged particles inside the hot spot have a strong non-equilibrium effect, so it is…
We apply a new Kubo-Greenwood type formula combined with a generalized Feynman diagram- matic technique to report a first principles calculation of the thermal transport properties of disordered Fe_{1-x}Cr_{x} alloys. The diagrammatic…
The electronic properties of disordered systems at the Anderson metal-insulator transition (MIT) have been the subject of intense study for several decades. Thermoelectric properties at the MIT, such as thermopower and thermal conductivity,…