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arXiv 1306.1259quant-ph
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密度泛函理论的计算复杂性

The computational complexity of density functional theory

James Daniel Whitfield, Norbert Schuch, Frank Verstraete

摘要:

密度泛函理论是量子系统数值模拟的一个成功分支。虽然基金会严格定义,通用功能必须近似导致一个'半'从头算方法。对改进泛函的研究已经产生了数百种泛函,并且仍然是一个活跃的研究领域。本章关注的是理解任何近似泛泛函的算法方法的基本局限性。这里给出的基于Hamilton复杂度的结果主要基于\cite{Schuch09}。在这一章中,我们将解释DFT的计算复杂性和任何其他方法来解决电子结构哈密顿量。证明依赖于微扰的小工具广泛使用的哈密顿复杂性,我们提供了一个介绍这些技术使用的Schriming-Wolff方法。由于这个问题的困难已经很好地理解之前,这种形式化,从业者已经转向主机近似哈密顿。通过推广\cite{Schuch09}的结果,我们在DFT中表明,虽然引入一个近似势导致一个非相互作用的哈密顿量,它仍然是,在最坏的情况下,一个NP完全问题。

英文摘要:

Density functional theory is a successful branch of numerical simulations of quantum systems. While the foundations are rigorously defined, the universal functional must be approximated resulting in a `semi'-ab initio approach. The search for improved functionals has resulted in hundreds of functionals and remains an active research area. This chapter is concerned with understanding fundamental limitations of any algorithmic approach to approximating the universal functional. The results based on Hamiltonian complexity presented here are largely based on \cite{Schuch09}. In this chapter, we explain the computational complexity of DFT and any other approach to solving electronic structure Hamiltonians. The proof relies on perturbative gadgets widely used in Hamiltonian complexity and we provide an introduction to these techniques using the Schrieffer-Wolff method. Since the difficulty of this problem has been well appreciated before this formalization, practitioners have turned to a host approximate Hamiltonians. By extending the results of \cite{Schuch09}, we show in DFT, although the introduction of an approximate potential leads to a non-interacting Hamiltonian, it remains, in the worst case, an NP-complete problem.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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