在国家平均 ADAPT-VQE 中确定热量和州际合
Harper R Grimsley1, Francesco A Evangelista1
1Department of Chemistry and Cherry Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States.
Journal of chemical theory and computation
|December 4, 2025
概括
我们介绍了一种新的量子计算方法,HOT ADAPT-VQE,以有效计算热状态. 这种方法提高了准确性,并减少了量子化学和凝聚物质物理应用的电路深度.
科学领域:
- 量子计算是一种量子计算.
- 量子化学是一种量子化学.
- 凝聚物质物理学 凝聚物质物理学
背景情况:
- 描述低温电子热态至关重要但具有挑战性.
- 变量量子Eigensolver (VQE) 方法,如 ADAPT-VQE,对于量子状态准备非常成功.
- 现有的方法可以对激发和吉布斯状态进行概括.
研究的目的:
- 介绍赫尔姆霍尔茨优化热 (HOT) ADAPT-VQE,一个无的策略.
- 通过直接最小化赫尔姆霍尔茨自由能量来准备吉布斯状态.
- 热组合的目标主导固有状态.
主要方法:
- 开发了一个新的量子算法HOT ADAPT-VQE.
- 将该方法应用于两个模型系统:Fe2+离子和[Cu2O7]10-片段.
- 热适应-VQE与现有的多状态适应-VQE变体进行比较.
主要成果:
- HOT ADAPT-VQE准确地预测了具有强相关基态的系统的自由能量.
- 与以前的吉布斯状态估计方法相比,取得了显著的改进.
- 与现有方法相比,证明了较浅的量子电路.
结论:
- 热适应-VQE是热态计算的一个有前途的方法.
- 无附带策略在量子计算中提供了效率提升.
- 在化学和物理中推进量子计算的应用.
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