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The rapid development of quantum computers has enabled demonstrations of quantum advantages on various tasks. However, real quantum systems are always dissipative due to their inevitable interaction with the environment, and the resulting…
Discrete variational methods show excellent performance in numerical simulations of different mechanical systems. In this paper, we introduce an iterative procedure for the solution of discrete variational equations for boundary value…
Intramolecular symmetry-adapted perturbation theory (ISAPT) is a method to compute and decompose the noncovalent interaction energy between two molecular fragments A and B connected via a linker C. The existing ISAPT algorithm displays…
Given the ubiquity of depletion effects in biological and other soft matter systems, it is desirable to have coarse-grained Molecular Dynamics simulation approaches appropriate for the study of complex systems. This paper examines the use…
The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and…
Current trends in the computer graphics community propose leveraging the massive parallel computational power of GPUs to accelerate physically based simulations. Collision detection and solving is a fundamental part of this process. It is…
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…
Aerosol injectors applied in single-particle diffractive imaging experiments demonstrated their potential in efficiently delivering nanoparticles with high density. Continuous optimization of injector design is crucial for achieving…
Experimental studies of synthetic quantum matter are necessarily restricted to approximate ground states prepared on finite-size quantum simulators. In general, this limits their reliability for strongly correlated systems, for instance, in…
We propose an efficient algorithm for the immersed boundary method on distributed-memory architectures, with the computational complexity of a completely explicit method and excellent parallel scaling. The algorithm utilizes the…
Dissipative collective effects are ubiquitous in quantum physics, and their relevance ranges from the study of entanglement in biological systems to noise mitigation in quantum computers. Here, we put forward the first fully quantum…
Parallel multiphysics simulations often suffer from load imbalances originating from the applied coupling of algorithms with spatially and temporally varying workloads. It is thus desirable to minimize these imbalances to reduce the time to…
For quantum computing (QC) to emerge as a practically indispensable computational tool, there is a need for quantum protocols with an end-to-end practical applications -- in this instance, fluid dynamics. We debut here a high performance…
Algorithmic cooling can be used to find correlated states of many-body quantum systems. It is based on quantum circuits that perform nonunitary operations, whose implementation can be challenging on near-term quantum computers. In this work…
We propose Coadjoint Orbit FLIP (CO-FLIP), a high order accurate, structure preserving fluid simulation method in the hybrid Eulerian-Lagrangian framework. We start with a Hamiltonian formulation of the incompressible Euler Equations, and…
The compositional model is often used to describe multicomponent multiphase porous media flows in the petroleum industry. The fully implicit method with strong stability and weak constraints on time-step sizes is commonly used in the…
Despite significant advances in particle imaging technologies over the past two decades, few advances have been made in particle tracking, i.e. linking individual particle positions across time series data. The state-of-the-art tracking…
Our fully kinetic, implicit Particle-in-Cell (PIC) simulations of global magnetospheres on up to 32,768 of El Capitan's AMD Instinct MI300A Accelerated Processing Units (APUs) represent an unprecedented computational capability that…
A fully coupled implicit finite-volume algorithm for incompressible viscoelastic interfacial flows is proposed, whereby the viscoelasticity of the flow is described by an upper-convected Maxwell constitutive model, including limited…
Discrete particle simulations are widely used to study large-scale particulate flows in complex geometries where particle-particle and particle-fluid interactions require an adequate representation but the computational cost has to be kept…