Quantum computing algorithms for accurate electronic structure calculations

OTI Lumionics正在开发更灵活、更节能的有机发光二极管（OLED），这对许多成像和发光技术的进一步发展至关重要，如 ** 便携式电子设备、平板电视和各种灯具的屏幕。对更好材料的计算搜索是这一发展的核心。新兴的量子计算技术承诺在执行必要的计算时具有前所未有的准确性和效率。然而，没有一般的程序来让量子计算机参与这些计算。换句话说，不仅没有常规使用的软件来完成这项任务，而且甚至没有一个可以用于量子计算机的计算问题的一般公式。这个提议的主要目的是创建一个通用的程序，其中一个 ** 分子结构将是一个输入，一个以量子计算机明确的术语制定的计算问题将是一个输出。OTI Lumionics将使用该程序对2000 Q D-Wave量子退火机（D-Wave Systems，温哥华BC）** 和Rigetti 19 Q通用门量子计算机（Rigetti Computing，加州，USA）进行计算 ** 搜索。这些发展将能够消除计算搜索过程中的主要瓶颈，不仅是OLED，而且是许多分子设计过程中的主要瓶颈：药物化合物，太阳能电池材料，便携式电池的化合物，用于各种化学反应的更好的催化剂，仅举几例。构建一个通用的计算机代码，可以让D-Wave和Rigetti 19 Q量子计算机来解决这些广泛的问题，这将为许多经济部门提供长期的潜在推动力。

OTI Lumionics is developing more flexible and energy efficient organic light emitting diodes (OLEDs), which**are crucial for the further advancement of many imaging and light emitting technologies such as screens for**portable electronic devices, flat-screen TVs, and various lamps. Computational search for better materials is at**the heart of this development. New emerging technologies of quantum computing promise unprecedented**accuracy and efficiency in performing the necessary calculations. However, there are no general procedures in**place to engage the quantum computer in these calculations. In other words, not only there is no routinely used**software for this task but also there is no even a general formulation of a computational problem that can be**used for the quantum computer. The main aim of this proposal is to create a universal procedure where a**molecular structure will be an input and a computational problem formulated in terms clear for the quantum**computer will be an output. This procedure will be used by OTI Lumionics for performing the computational**search on the 2000Q D-Wave quantum annealer (D-Wave Systems, Vancouver BC)**and Rigetti 19Q universal-gate quantum computer (Rigetti Computing, California, USA). These developments**will be able to remove the main bottleneck in the computational search process not only for OLEDs but in**many molecular design processes: pharmaceutical compounds, solar cell materials, compounds of portable**batteries, better catalysts for various chemical reactions, to name a few. Building a general computer code that**can involve the D-Wave and Rigetti 19Q quantum computers to solve this wide range of problems will provide**a long-term potential boost to many sectors of economy.