相关论文: Solvers for Large-Scale Electronic Structure Theor…

This study uses plasma-profile data from the EUROfusion pedestal database, focusing on the electron-temperature and electron-density profiles in the edge region of H-mode ELMy JET ITER-Like-Wall (ILW) pulses. We make systematic predictions…

Benchmarking and co-design are essential for driving optimizations and innovation around ML models, ML software, and next-generation hardware. Full workload benchmarks, e.g. MLPerf, play an essential role in enabling fair comparison across…

The density functional approach in the Kohn-Sham approximation is widely used to study properties of many-electron systems. Due to the nonlinearity of the Kohn-Sham equations, the general self-consistence searching method involves…

We introduce a new approach to density functional theory based on kinetic theory, showing that the Kohn-Sham equations can be derived as a macroscopic limit of a suitable Boltzmann kinetic equation in the limit of small mean free path…

In one of the most important methods in Density Functional Theory - the Full-Potential Linearized Augmented Plane Wave (FLAPW) method - dense generalized eigenproblems are organized in long sequences. Moreover each eigenproblem is strongly…

As a new machine learning approach, extreme learning machine (ELM) has received wide attentions due to its good performances. However, when directly applied to the hyperspectral image (HSI) classification, the recognition rate is too low.…

There is growing interest in lowering the energy consumption of computation. Energy transparency is a concept that makes a program's energy consumption visible from software to hardware through the different system layers. Such transparency…

Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…

The emergence of conversational assistants has fundamentally reshaped user interactions with digital platforms. This paper introduces Flippi-a cutting-edge, end-to-end conversational assistant powered by large language models (LLMs) and…

In this paper, we propose a novel eigenpair-splitting method, inspired by the divide-and-conquer strategy, for solving the generalized eigenvalue problem arising from the Kohn-Sham equation. Unlike the commonly used domain decomposition…

The widespread use of (generalized) Kohn-Sham density functional theory (KS-DFT) lies in the fact that hierarchical sets of approximations of the exchange-correlation (XC) energy functional can be designed, offering versatile choices to…

Kohn-Sham density functional theory (KS-DFT) has found widespread application in accurate electronic structure calculations. However, it can be computationally demanding especially for large-scale simulations, motivating recent efforts…

We present the Electronic Tensor Reconstruction Algorithm (ELECTRA) - an equivariant model for predicting electronic charge densities using floating orbitals. Floating orbitals are a long-standing concept in the quantum chemistry community…

In the last decade, computational studies of liquid water have mostly concentrated on ground state properties. However recent spectroscopic measurements have been used to infer the structure of water, and the interpretation of optical and…

[Abridged abstract] Large Language Models (LLMs) can solve some undergraduate-level to graduate-level physics textbook problems and are proficient at coding. Combining these two capabilities could one day enable AI systems to simulate and…

Density Functional Theory (DFT) is the de facto workhorse for large-scale electronic structure calculations in chemistry and materials science. While plane-wave DFT implementations remain the most widely used, real-space DFT provides…

We show an $\textit{ab initio}$ construction of the energy density functional (EDF) for electron systems using the functional renormalization group. The correlation energies of the homogeneous electron gas given in our framework reproduce…

The Kohn-Sham equation is a powerful, widely used approach for computation of ground state electronic energies and densities in chemistry, materials science, biology, and nanosciences. In this paper, we study the adaptive finite element…

The computation of electron repulsion integrals (ERIs) over Gaussian-type orbitals (GTOs) is a challenging problem in quantum-mechanics-based atomistic simulations. In practical simulations, several trillions of ERIs may have to be computed…

One of the goals in the development of large scale electronic structure methods is to perform calculations explicitly for a localised region of a system, while still taking into account the rest of the system outside of this region. An…