相关论文: SPARC: Simulation Package for Ab-initio Real-space…

To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit…

Unambiguously identifying molecules in spectra is of fundamental importance for a variety of scientific and industrial uses. Interpreting atmospheric spectra for the remote detection of volatile compounds requires information about the…

The spark plasma sintering (SPS) process, a key technology for advanced material manufacturing, demands accurate and efficient simulation tools to capture the complex electro-thermal-mechanical interactions inherent in powder materials.…

ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It mainly features density functional theory (DFT) and…

An extremely scalable linear-algebraic algorithm was developed for quantum material simulation (electronic state calculation) with 10$^8$ atoms or 100-nm-scale materials. The mathematical foundation is generalized shifted linear equations…

Recent increases in supercomputing power, driven by the multi-core revolution and accelerators such as the IBM Cell processor, graphics processing units (GPUs) and Intel's Many Integrated Core (MIC) technology have enabled kinetic…

Recently, we introduced a class of molecular representations for kernel-based regression methods -- the spectrum of approximated Hamiltonian matrices (SPA$^\mathrm{H}$M) -- that takes advantage of lightweight one-electron Hamiltonians…

State preparation and measurement errors are commonly regarded as indistinguishable. The problem of distinguishing state preparation (SPAM) errors from measurement errors is important to the field of characterizing quantum processors. In…

A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, where Kohn-Sham functions obtained in a scalar-relativistic…

We achieve a quantum speed-up of fully polynomial randomized approximation schemes (FPRAS) for estimating partition functions that combine simulated annealing with the Monte-Carlo Markov Chain method and use non-adaptive cooling schedules.…

In this paper, we demonstrate the efficiency of simulations via direct computation of the partition function under various macroscopic conditions, such as different temperatures or volumes. The method can compute partition functions by…

First-principles particle-in-cell (PIC) simulation is a powerful tool for understanding plasma behavior, but this power often comes at great computational expense. Artificially reducing the ion/electron mass ratio is a time-honored practice…

Recent progress in logic programming (e.g., the development of the Answer Set Programming paradigm) has made it possible to teach it to general undergraduate and even middle/high school students. Given the limited exposure of these students…

Irregularly sampled AR(1) processes appear in many computationally demanding applications. This text provides an analytical expression for the precision matrix of such a process, and gives efficient algorithms for density evaluation and…

We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…

SPARC processors have many applications in mission-critical industries such as aviation and space engineering. Hence, it is important to provide formal frameworks that facilitate the verification of hardware and software that run on or…

The atomization energies of molecules from first-principles density functional approximations improve from the local spin-density approximation (LSDA) to the Perdew-Burke-Ernzerhof (PBE)) generalized gradient approximation (GGA) to the…

Modeling open quantum systems -- quantum systems coupled to a bath -- is of value in condensed matter theory, cavity quantum electrodynamics, nanosciences and biophysics. The real-time simulation of open quantum systems was advanced…

This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects in crystalline solids, though the ideas can be used in…

Hyperspectral images provide abundant spatial and spectral information that is very valuable for material detection in diverse areas of practical science. The high-dimensions of data lead to many processing challenges that can be addressed…