发表机构
Department of Physics and Astronomy, University of California, Irvine（加州大学尔湾分校物理与天文系）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
本文将Hartree-Fock方法重构为DMRG扫描，压缩占据态和长程相互作用，在普通台式机上高效处理含10万电子和180万基函数的氢链，实现近线性标度。
AI 中文摘要
我们将Hartree-Fock方法表述为对单个Slater行列式的密度矩阵重正化群（DMRG）扫描，假设电子-电子相互作用具有密度-密度形式。我们分别压缩占据态和长程相互作用，将每一步扫描简化为一个小型局域Fock问题。交换作用在整个过程中得以保留。均匀的反铁磁氢链为该方法提供了近乎理想的测试环境，同时保留了库仑相互作用及其$1/r$尾部。我们在配备64GB内存的Mac mini上，用时约两小时，初始化并收敛了一条包含100,000个电子、1,800,000个空间基函数的链，所用内存不足其三分之一。每次扫描的工作量几乎与链长成正比，而从1000个原子到100,000个原子，收敛所需的扫描次数变化很小。因此，DMRG对态和环境的压缩使得在普通台式计算机上进行包含长程Hartree和交换作用的大型HF计算成为可能。
英文摘要
We formulate Hartree--Fock as a density-matrix renormalization group (DMRG) sweep of a single Slater determinant, assuming a density--density electron--electron interaction. We compress the occupied state and long-range interaction separately, reducing each sweep step to a small local Fock problem. Exchange is retained throughout. Uniform antiferromagnetic hydrogen chains provide an almost ideal setting for this approach, while retaining the Coulomb interaction and its $1/r$ tail. We initialize and converge a chain of 100,000 electrons in 1.8 million spatial basis functions in about two hours on a 64-GB Mac mini, using less than a third of its memory. The work per sweep is nearly proportional to chain length, and the number of sweeps needed for convergence changes little from 1000 to 100,000 atoms. DMRG's compression of states and environments thus makes large HF calculations with long-range Hartree and exchange practical on an ordinary desktop computer.
Comments13 pages, 6 figures, 5 tables. Code: https://github.com/srwhite59/HFDMRG.jl
