Tensor product methods and entanglement optimization for ab initio quantum chemistry
Tensor product methods and entanglement optimization for ab initio quantum chemistry
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DOI：
10.1002/qua.24898
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发表时间：
2014-12
影响因子：
2.2
通讯作者：
Szilárd Szalay;Max Pfeffer;V. Murg;Gergely Barcza;F. Verstraete;R. Schneider;O. Legeza
中科院分区：
文献类型：
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作者：
Szilárd Szalay;Max Pfeffer;V. Murg;Gergely Barcza;F. Verstraete;R. Schneider;O. Legeza
处理高维问题，如薛定谔方程可以接近张量积近似的概念。我们提出了一般的技术，可用于治疗高维优化任务和时间依赖方程，并将它们连接到已经在多体量子物理学中使用的概念。基于过去十年的成就，基于纠缠的方法-从不同的角度为不同的目的在不同的社区已经成熟，提供各种工具-可以结合起来攻击量子化学中极具挑战性的问题。本论文的目的是给这个新领域的理论背景的教学介绍，并通过一本教科书的例子上的数值应用程序来展示潜在的好处。在各种优化任务中，我们将只讨论那些与纠缠的受控操纵有关的任务，纠缠实际上是本文所考虑的方法的关键因素。所选主题将根据2014年2月18日至21日在奥地利Mariapfarr举行的理论化学研讨会上就“量子化学中的新波函数方法和纠缠优化”主题进行的一系列讲座进行讨论。© 2015威利期刊公司.
The treatment of high-dimensional problems such as the Schrodinger 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.