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Recent advances in high-resolution CT-imaging technology are creating a new class of ultra-high resolved micro-structural datasets that challenge the limits of traditional homogenization approaches. While state-of-the-art FFT-based…
Due to their unique electrical properties, graphene nanoribbons (GNRs) show great promise as the building blocks of novel electronic devices. However, these properties are strongly dependent on the geometry of the edges of the graphene…
Real-time time-dependent density functional theory (RT-TDDFT) is known to be hindered by the very small time step (attosecond or smaller) needed in the numerical simulation due to the fast oscillation of electron wavefunctions, which…
The extent to which quantum computers can simulate physical phenomena and solve the partial differential equations (PDEs) that govern them remains a central open question. In this work, one of the most fundamental PDEs is addressed: the…
Nanoscale electronic transport is of intense technological interest, with applications ranging from semiconducting devices and molecular junctions to charge migration in biological systems. Most explicit theoretical approaches treat…
We present a quadrotor dynamics Gaussian Process (GP) with gradient information that achieves real-time inference via state-space partitioning and approximation, and that includes aerodynamic effects using data from mid-fidelity potential…
A novel parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical ground-state energy problem on gate-based quantum computers is presented. This approach is based on the reduced density-matrix functional theory…
Quantum image representation (QIR) is a key challenge in quantum image processing (QIP) due to the large number of pixels in images, which increases the need for quantum gates and qubits. However, current quantum systems face limitations in…
The frontier of quantum computing (QC) simulation on classical hardware is quickly reaching the hard scalability limits for computational feasibility. Nonetheless, there is still a need to simulate large quantum systems classically, as the…
Nonequilibrium Green's functions provide a powerful framework for studying quantum many-body dynamics including the laser-induced dynamics in solids. The Non-Equilibrium Systems Simulation package (NESSi) offers an efficient platform for…
Memristors as emergent nano-electronic devices have been successfully fabricated and used in non-conventional and neuromorphic computing systems in the last years. Several behavioral or physical based models have been developed to explain…
In semi-classical transport, it has become common practice over the past few decades to use ensemble Monte Carlo (EMC) methods for the simulation of transport in semiconductor devices. This method utilizes particles while still addressing…
The theory of Nonequilibrium Green functions (NEGF) has seen a rapid development over the recent three decades. Applications include diverse correlated many-body systems in and out of equilibrium. Very good agreement with experiments and…
This paper addresses the challenge of scaling quantum computing by employing distributed quantum algorithms across multiple processors. We propose a novel circuit partitioning method that leverages graph partitioning to optimize both qubit…
The main aspects of a gauge-invariant approach to the description of quark dynamics in the nonperturbative regime of QCD are first reviewed. In particular, the role of the parallel transport operation in constructing gauge-invariant Green's…
In this study, we propose an efficient quantum multiplication approach based on a QFT-assisted parallelized addition scheme. The multiplication stage is implemented using a structure composed entirely of Toffoli gates, which generate…
This paper investigates parallelization strategies for solving power flow problems in both transmission and unbalanced, three-phase distribution systems by developing a scalable power flow solver, ExaGridPF, which is compatible with…
Quantum computation represents a promising frontier in the domain of high-performance computing, blending quantum information theory with practical applications to overcome the limitations of classical computation. This study investigates…
Direct simulation of the von Neumann dynamics for a general (pure or mixed) quantum state can often be expensive. One prominent example is the real-time time-dependent density functional theory (rt-TDDFT), a widely used framework for the…
We present a MATLAB-based framework for two- and three-dimensional fast Fourier transforms on multiple GPUs for large-scale numerical simulations using the pseudo-spectral Fourier method. The software implements two complementary multi-GPU…