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arxiv: 1412.5829 · v1 · pith:HXMGVLUDnew · submitted 2014-12-18 · ⚛️ physics.chem-ph · cond-mat.str-el· math-ph· math.MP· quant-ph

Tensor product methods and entanglement optimization for ab initio quantum chemistry

classification ⚛️ physics.chem-ph cond-mat.str-elmath-phmath.MPquant-ph
keywords chemistrymethodsquantumentanglementoptimizationalreadyconceptsdifferent
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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.

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