Tensor product methods and entanglement optimization for ab initio quantum chemistry

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作者：

S Szalay，M Pfeffer，V Murg，G Barcza，F Verstraete，R Schneider，? Legeza

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摘要：

The treatment of high-dimensional problems such as the Schrdinger 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, February 18–21, 2014, Mariapfarr, Austria. 2015 Wiley Periodicals, Inc.

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关键词：

tensor networks DMRG entanglement tensor product approximation quantum infromation

DOI：

10.1002/qua.24898

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年份：

2015