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We study segregation of a binary mixture of similarly charged particles under shear using particle-based simulations. We simulate particle dynamics using a discrete-element model including electrostatic interactions and find that particles…
We introduce a theoretical and numerical method to investigate the properties of electro-osmotic flows under conditions of extreme confinement. The present approach, aiming to provide a simple modeling of electrolyte solutions described as…
Accurate numerical solutions for the Schr\"odinger equation are of utmost importance in quantum chemistry. However, the computational cost of current high-accuracy methods scales poorly with the number of interacting particles. Combining…
Optimal recursive decomposition (or DR-planning) is crucial for analyzing, designing, solving or finding realizations of geometric constraint sytems. While the optimal DR-planning problem is NP-hard even for general 2D bar-joint constraint…
We present a numerical method which is able to approximate traveling waves (e.g. viscous profiles) in systems with hyperbolic and parabolic parts by a direct long-time forward simulation. A difficulty with long-time simulations of traveling…
We present an efficient algorithm for simulating open quantum systems dynamics described by the Lindblad master equation on quantum computers, addressing key challenges in the field. In contrast to existing approaches, our method achieves…
An initial-boundary value problem for the $n$-dimensional ($n\geq 2$) time-dependent Schr\"odinger equation in a semi-infinite (or infinite) parallelepiped is considered. Starting from the Numerov-Crank-Nicolson finite-difference scheme, we…
The main objective of quantum simulation is an in-depth understanding of many-body physics. It is important for fundamental issues (quantum phase transitions, transport, . . . ) and for the development of innovative materials. Analytic…
Overcoming the limitations of current nanofabrication techniques to achieve nanoscale feature sizes is essential for achieving new regimes of light-matter interactions at extreme frequencies and length scales. Here, we demonstrate a…
It is now experimentally possible to entangle thousands of qubits, and efficiently measure each qubit in parallel in a distinct basis. To fully characterize an unknown entangled state of $n$ qubits, one requires an exponential number of…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
We investigate fully self-consistent multiscale quantum-classical algorithms on current generation superconducting quantum computers, in a unified approach to tackle the correlated electronic structure of large systems in both quantum…
A massively parallel order-N electronic structure theory was constructed by an interdisciplinary research between physics, applied mathematics and computer science. (1) A high parallel efficiency with ten-million-atom nanomaterials was…
A flux-splitting method is proposed for the hyperbolic-equation system (HES) of magnetized electron fluids in quasi-neutral plasmas. The numerical fluxes are split into four categories, which are computed by using an upwind method which…
The recent progress of linear-scaling or O(N) methods in the density functional theory (DFT) is remarkable. We expect that first-principles molecular dynamics (FPMD) simulations based on DFT can now treat more realistic and complex systems…
Solving the time-dependent Schr\"odinger equation is an important application area for quantum algorithms. We consider Schr\"odinger's equation in the semi-classical regime. Here the solutions exhibit strong multiple-scale behavior due to a…
This paper proposes a distributed computing framework for solving the Lindblad master equation in large-dimensional cavity QED systems. By leveraging the sparsity of the jump operator and combining this approach with the Cannon algorithm,…
We describe and evaluate a numerical solution strategy for simulating surface acoustic waves through semiconductor devices with complex geometries. This multi-physics problem is of particular relevance to the design of quantum electronic…
In this paper, we present a low-diameter decomposition algorithm in the LOCAL model of distributed computing that succeeds with probability $1 - 1/poly(n)$. Specifically, we show how to compute an $\left(\epsilon, O\left(\frac{\log…
Quantum confinement is studied by numerically solving time-dependent Schr\"odinger equation. An imaginary-time evolution technique is employed in conjunction with the minimization of an expectation value, to reach the global minimum.…