English

Tensor product methods and entanglement optimization for ab initio quantum chemistry

Chemical Physics 2015-09-02 v1 Strongly Correlated Electrons Mathematical Physics math.MP Quantum Physics

Abstract

The treatment of high-dimensional problems such as the Schr\"odinger equation can be approached by concepts of tensor product approximation. We present general techniques that can be used for the treatment of high-dimensional optimization tasks and time-dependent equations, and connect them to concepts already used in many-body quantum physics. Based on achievements from the past decade, entanglement-based methods, -- developed from different perspectives for different purposes in distinct communities already matured to provide a variety of tools -- can be combined to attack highly challenging problems in quantum chemistry. The aim of the present paper is to give a pedagogical introduction to the theoretical background of this novel field and demonstrate the underlying benefits through numerical applications on a text book example. Among the various optimization tasks we will discuss only those which are connected to a controlled manipulation of the entanglement which is in fact the key ingredient of the methods considered in the paper. The selected topics will be covered according to a series of lectures given on the topic "New wavefunction methods and entanglement optimizations in quantum chemistry" at the Workshop on Theoretical Chemistry, 18 - 21 February 2014, Mariapfarr, Austria.

Keywords

Cite

@article{arxiv.1412.5829,
  title  = {Tensor product methods and entanglement optimization for ab initio quantum chemistry},
  author = {Szilárd Szalay and Max Pfeffer and Valentin Murg and Gergely Barcza and Frank Verstraete and Reinhold Schneider and Örs Legeza},
  journal= {arXiv preprint arXiv:1412.5829},
  year   = {2015}
}

Comments

Tutorial-review paper, 107 pages, 44 figures, 277 references. Comments are welcome

R2 v1 2026-06-22T07:36:45.819Z