计算物理
Spurious currents, which are often observed near a curved interface in the multiphase simulations by diffuse interface methods, are unphysical phenomena and usually damage the computational accuracy and stability. In this paper, the…
In this communication, we present a new approach towards RT-TDDFT through time-dependent KS equations based on an \emph{adiabatic eigenstate subspace} (AES) procedure. It introduces a second-order split operator technique in energy…
We introduce a generalized machine learning framework to probabilistically parameterize upper-scale models in the form of nonlinear PDEs consistent with a continuum theory, based on coarse-grained atomistic simulation data of mechanical…
The HEP Software Foundation was founded in 2014 to tackle common problems of software development and sustainability for high-energy physics. In this paper we outline the motivation for the founding of the organisation and give a brief…
Nanobem is a Matlab toolbox for the solution of Maxwell's equations for nanophotonic systems and the computation of resonance modes, sometimes also referred to as quasinormal modes or resonance states. It is based on a Galerkin scheme for…
Zombie States are a recently introduced formalism to describe coupled coherent Fermionic states which address the Fermionic sign problem in a computationally tractable manner. Previously it has been shown that Zombie States with fractional…
We present LBcuda, a GPU accelerated version of LBsoft, our open-source MPI-based software for the simulation of multi-component colloidal flows. We describe the design principles, the optimization and the resulting performance as compared…
Numerical solutions of partial differential equations (PDEs) require expensive simulations, limiting their application in design optimization, model-based control, and large-scale inverse problems. Surrogate modeling techniques seek to…
The discovery of new multicomponent inorganic compounds can provide direct solutions to many scientific and engineering challenges, yet the vast size of the uncharted material space dwarfs current synthesis throughput. While the…
We implement two recently developed fast Coulomb solvers, HSMA3D [J. Chem. Phys. 149 (8) (2018) 084111] and HSMA2D [J. Chem. Phys. 152 (13) (2020) 134109], into a new user package HSMA for molecular dynamics simulation engine LAMMPS. The…
This work presents Neural Equivariant Interatomic Potentials (NequIP), an E(3)-equivariant neural network approach for learning interatomic potentials from ab-initio calculations for molecular dynamics simulations. While most contemporary…
Models on logarithmic lattices have recently been proposed as an alternative approach to the study of multi-scale nonlinear physics. Here, we introduce LogLatt, an efficient MATLAB library for the calculus between functions on…
The quantum simulation of quantum chemistry is a promising application of quantum computers. However, for N molecular orbitals, the $\mathcal{O}(N^4)$ gate complexity of performing Hamiltonian and unitary Coupled Cluster Trotter steps makes…
X-ray absorption spectroscopy (XAS) is a powerful experimental technique to probe the local order in materials with core electron excitations. Experimental interpretation requires supporting theoretical calculations. For water, these…
Structural symmetry-breaking that could lead to exotic physical properties plays a crucial role in determining the functions of a system, especially for two-dimensional (2D) materials. Here we demonstrate that multiple functionalities of 2D…
Rutherford Backscattering Spectrometry (RBS) is an important technique providing elemental information of the near surface region of samples with high accuracy and robustness. However, this technique lacks throughput by the limited rate of…
The high cost of chemistry integration is a significant computational bottleneck for realistic reactive-flow simulations using operator splitting. Here we present a methodology to accelerate the solution of the chemical kinetic ordinary…
We explore the framework of a real-time coupled cluster method with a focus on improving its computational efficiency. Propagation of the wave function via the time-dependent Schr\"odinger equation places high demands on computing…
Neutron cross section matrices for fission and scattering data are required for each material, temperature, and enrichment level to calculate the neutron transport equation accurately. This information can be a limiting factor when using…
Accessing structures of molecules, crystals, and complex interfaces with atomic level details is vital to the understanding and engineering of materials, chemical reactions, and biochemical processes. Currently, determination of accurate…