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)，这种二极管**对于许多成像和发光技术的进一步发展至关重要，例如用于**便携式电子设备、平板电视和各种灯的屏幕。对更好材料的计算机搜索是这一发展的核心。新出现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**精确度和效率。然而，在**地方并没有让量子计算机参与这些计算的通用程序。换句话说，不仅没有用于这项任务的常规**软件，而且甚至没有可以**用于量子计算机的计算问题的通用公式。这项提议的主要目的是创造一个通用的程序，其中**分子结构将是输入，而为量子计算机清楚地表述的计算问题将是输出。OTI Lumionics将使用此程序在2000Q D波量子退火炉(D波系统，温哥华BC)**和Rigetti 19Q通用门量子计算机(Rigetti计算，加利福尼亚州，美国)上执行计算**搜索。这些进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、便携式电池化合物、各种化学反应的更好催化剂等等。建立一个通用的计算机代码，**可以涉及D-Wave和Rigetti 19Q量子计算机来解决这些广泛的问题，将为许多经济部门提供**长期的潜在推动。

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.