相关论文: TBPLaS: a Tight-Binding Package for Large-scale Si…
Simulation of quantum systems is notoriously challenging for classical computers, while quantum hardware is naturally well-suited for this task. However, the imperfections of contemporary quantum systems poses a considerable challenge in…
One of the most challenging problems in solid state systems is the microscopic analysis of electronic correlations. A paramount minimal model that encodes correlation effects is the Hubbard Hamiltonian, which -- albeit its simplicity -- is…
A new representation of splines that targets efficiency in the analysis of functional data is implemented. The efficiency is achieved through two novel features: using the recently introduced orthonormal spline bases, the so-called {\it…
We present the first release of TAPPS (Technical Analysis and Applied Statistics System); a Python implementation of a thin software platform aimed towards technical analyses and applied statistics. The core of TAPPS is a container for…
HYPERTILING is a high-performance Python library for the generation and visualization of regular hyperbolic lattices embedded in the Poincar\'e disk model. Using highly optimized, efficient algorithms, hyperbolic tilings with millions of…
Braidlab is a Matlab package for analyzing data using braids. It was designed to be fast, so it can be used on relatively large problems. It uses the object-oriented features of Matlab to provide a class for braids on punctured disks and a…
Simulating warm dense matter that undergoes a wide range of temperatures and densities is challenging. Predictive theoretical models, such as quantum-mechanics-based first-principles molecular dynamics (FPMD), require a huge amount of…
In this work, we have developed a multiscale computational algorithm to couple finite element method with an open source molecular dynamics code --- the Large scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) --- to perform…
The recently introduced Thermodynamic Binding Networks (TBN) model was developed with the purpose of studying self-assembling systems by focusing on their thermodynamically favorable final states, and ignoring the kinetic pathways through…
Scientific applications often contain large, computationally-intensive, and irregular parallel loops or tasks that exhibit stochastic characteristics. Applications may suffer from load imbalance during their execution on high-performance…
Computer simulation has become one of the most important tools in scientific research in many disciplines. Benefiting from the dynamical trajectories regulated by versatile interatomic interactions, various material properties can be…
Machine learning (ML) is shaping our exploration of topological matter, whose existence is inherently tied to the geometry of quantum states or energy spectra. In non-Hermitian systems, distinctive spectral geometry can lead to topological…
Due to its flexible architecture, FPGAs support unique, deep hardware pipeline implementations for accelerating HPC applications. However, these devices are quite new in the HPC space, and thus, have been scarcely explored outside some…
An improved implementation of an N-body code for simulating collisionless cosmological dynamics is presented. TPM (Tree-Particle-Mesh) combines the PM method on large scales with a tree code to handle particle-particle interactions at small…
In the band theory, first-principles calculations, the tight-binding method and the effective $k\cdot p$ model are usually employed to investigate the electronic structure of condensed matters. The effective $k\cdot p$ model has a compact…
This paper introduces Colossus, a public, open-source python package for calculations related to cosmology, the large-scale structure (LSS) of matter in the universe, and the properties of dark matter halos. The code is designed to be fast…
This work introduces ParAMS -- a versatile Python package that aims to make parameterization workflows in computational chemistry and physics more accessible, transparent and reproducible. We demonstrate how ParAMS facilitates the parameter…
A novel hybrid scheme is proposed. The {\it ab initio} LDA calculation is used to construct the Wannier functions and obtain single electron and Coulomb parameters of the multiband Hubbard-type model. In strong correlation regime the…
Quantum-mechanical (QM) simulations, thanks to their predictive power, can provide significant insights into the nature and dynamics of defects such as vacancies, dislocations and grain boundaries. These considerations are essential in the…
An approach for incorporating embedded simulation and analysis capabilities in complex simulation codes through template-based generic programming is presented. This approach relies on templating and operator overloading within the C++…