345 citations · 3.8k across the 135 of their papers we have counts for
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Efficient hybrid-functional-based force and stress calculations for periodic systems with thousands of atoms
Peize Lin, Yuyang Ji, Lixin He +1
We present an efficient linear-scaling algorithm for evaluating the analytical force and stress contributions derived from the exact-exchange energy, a key component in hybrid func…
GPU Acceleration of Numerical Atomic Orbitals-Based Density Functional Theory Algorithms within the ABACUS package
Haochong Zhang, Zichao Deng, Yu Liu +4
With the fast developments of high-performance computing, first-principles methods based on quantum mechanics play a significant role in materials research, serving as fundamental…
Scalable tensor network algorithm for thermal quantum many-body systems in two dimension
Meng Zhang, Hao Zhang, Chao Wang +1
Simulating strongly-correlated quantum many-body systems at finite temperatures is a significant challenge in computational physics. In this work, we present a scalable finite-temp…
LibRPA: A Software Package for Low-scaling First-principles Calculations of Random Phase Approximation Electron Correlation Energy Based on Numerical Atomic Orbitals
Rong Shi, Min-Ye Zhang, Peize Lin +2
LibRPA is a software package designed for efficient calculations of random phase approximation (RPA) electron correlation energies from first principles using numerical atomic orbi…
Beyond Boundaries: efficient Projected Entangled Pair States methods for periodic quantum systems
Shaojun Dong, Chao Wang, Hao Zhang +2
Projected Entangled Pair States (PEPS) are recognized as a potent tool for exploring two-dimensional quantum many-body systems. However, a significant challenge emerges when applyi…
Spin density wave in the bilayered nickelate LaNiO at ambient pressure
Xiao-Sheng Ni, Yuyang Ji, Lixin He +4
The recent discovery of high-temperature superconductivity in high-pressurized LaNiO has garnered significant attention. Using density functional theory, we investi…