Related papers: Efficient Scheme for Active Particle Selection in …
Many science and engineering problems rely on expensive computational simulations, where a multi-fidelity approach can accelerate the exploration of a parameter space. We study efficient allocation of a simulation budget using a Gaussian…
We present $\texttt{Abacus}$, a fast and accurate cosmological $N$-body code based on a new method for calculating the gravitational potential from a static multipole mesh. The method analytically separates the near- and far-field forces,…
A widely used strategy to reduce the computational cost in quantum-chemical calculations is to partition the system into an active subsystem, which is the focus of the computational efforts and an environment that is treated at a lower…
We provide a quantum algorithm for simulating the dynamics of sparse Hamiltonians with complexity sublogarithmic in the inverse error, an exponential improvement over previous methods. Specifically, we show that a $d$-sparse Hamiltonian $H$…
The particle-in-cell (PIC) method has been widely used for plasma simulation, because of its noise-reduction capability and moderate computational cost. The immersed finite element (IFE) method is efficient for solving interface problems on…
An adaptation of the Particle-Particle/Particle-Mesh (P3M) code to the special purpose hardware GRAPE is presented. The short range force is calculated by a four chip GRAPE-3A board, while the rest of the calculation is performed on a Sun…
I compare various popular and unpopular techniques for simulating large collisionless stellar systems. I give a quantitative comparison of the raw cpu times required for five separate codes, including tree codes and basis function…
Hybrid density-functional calculation is one of the most commonly adopted electronic structure theory used in computational chemistry and materials science because of its balance between accuracy and computational cost. Recently, we have…
We address the problem of efficient phase diagram sampling by adopting active learning techniques from machine learning, and achieve an 80% reduction in the sample size (number of sampled statepoints) needed to establish the phase boundary…
We present a new implicit asymptotic preserving time integration scheme for charged-particle orbit computation in arbitrary electromagnetic fields. The scheme is built on the Crank-Nicolson integrator and continues to recover full-orbit…
Vibrational spectra of condensed and gas-phase systems containing light nuclei are influenced by their quantum-mechanical behaviour. The quantum dynamics of light nuclei can be approximated by the imaginary time path integral (PI)…
We present the basic idea, implementation, measured performance and performance model of FDPS (Framework for developing particle simulators). FDPS is an application-development framework which helps the researchers to develop particle-based…
We present GRACE, a simulation-native agent for autonomous experimental design in high-energy and nuclear physics. Given multimodal input in the form of a natural-language prompt or a published experimental paper, the agent extracts a…
The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious…
Ground-state preparation is an important task in quantum computation. The probabilistic imaginary-time evolution (PITE) method is a promising candidate for preparing the ground state of the Hamiltonian, which comprises a single ancilla…
For a large Hermitian matrix $A\in \mathbb{C}^{N\times N}$, it is often the case that the only affordable operation is matrix-vector multiplication. In such case, randomized method is a powerful way to estimate the spectral density (or…
The accuracy and effectiveness of Hermite spectral methods for the numerical discretization of partial differential equations on unbounded domains, are strongly affected by the amplitude of the Gaussian weight function employed to describe…
Simulating many-body quantum systems is a promising task for quantum computers. However, the depth of most algorithms, such as product formulas, scales with the number of terms in the Hamiltonian, and can therefore be challenging to…
Numerical heating in particle-in-cell (PIC) codes currently precludes the accurate simulation of cold, relativistic plasma over long periods, severely limiting their applications in astrophysical environments. We present a spatially…
The Accurate Particle Tracer (APT) code is designed for large-scale particle simulations on dynamical systems. Based on a large variety of advanced geometric algorithms, APT possesses long-term numerical accuracy and stability, which are…