Quantum Molecular Dynamics: Theory, methods, and applications
量子分子动力学:理论、方法与应用
基本信息
- 批准号:RGPIN-2016-04403
- 负责人:
- 金额:$ 6.63万
- 依托单位:
- 依托单位国家:加拿大
- 项目类别:Discovery Grants Program - Individual
- 财政年份:2020
- 资助国家:加拿大
- 起止时间:2020-01-01 至 2021-12-31
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
Our research is in the field of quantum molecular dynamics. One of the great challenges of theoretical chemistry is the study of quantum dynamics in systems containing a large number of atoms such as condensed phases, clusters, nano-structures and bio-molecules.
We will develop simulation methods needed for the investigation of the behaviour of molecular species confined in superfluid environments, a fascinating state of matter. Recent progress in this area has allowed us to also consider the possibility of discovering new superfluids. Such studies require the inclusion of the internal structure (molecular rotations and vibrations) of hydrogen molecules in the theoretical formalism. We plan to develop computational algorithms based on the Feynman path integral formalism together with graphical Processing Unit (GPU) acceleration in order to perform these complex simulations. In a related area, new experiments on nano-confined molecules have recently revealed quantum many-body effects that yet remain to be explained. In particular, endohedral fullerenes where a guest molecule can be trapped inside a host nanocage provide a unique environment. We will study the case of H2O@C60 systems where a water molecule is trapped inside a C60 cage. We plan to develop novel path integral simulation techniques in order to calculate structural, energetic, and spectral properties of these nano confined water molecules. GPU acceleration will allow us to simulation a substantial number of such caged-water and probe the effects of many-body correlations of the properties of these quantum materials. Recent experiments on H2O@C60 crystals display an anomalous dielectric response and our simulation results will shed light on these unexplained results. The simulation technology developed in this work will also allow us to study the spin conversion process where a triplet ortho water can convert into a singlet para water molecule. We will further push the path integral framework and develop new approaches for quantum free energy calculations and quantum information. Free energy profiles are key in the description of chemical reactions and their quantum mechanical treatment remains a challenge for theoretical chemists. This challenge is due to the fact that a quantum mechanical treatment of atomic motion beyond the harmonic approximation requires great computational efforts. We will test these new ideas for hydrogen bonded systems such as water clusters. An important physical quantity at the core of quantum mechanical free energy profile is the diagonal reduced density matrix for the reaction coordinate. If one can access properties associate with the off-diagonal density matrix, new insight can be obtained via entanglement measures. We will develop new path integral algorithms for the calculation of the so-called Renyi entanglement entropy in order to further our knowledge of many-body correlations.
我们的研究领域是量子分子动力学。理论化学面临的最大挑战之一是研究包含大量原子的系统中的量子动力学,如凝聚相,团簇,纳米结构和生物分子。
我们将开发所需的超流体环境中,一个迷人的物质状态的分子物种的行为调查的模拟方法。这一领域的最新进展也使我们能够考虑发现新超流体的可能性。这些研究需要在理论形式中包含氢分子的内部结构(分子旋转和振动)。我们计划开发计算算法的基础上的费曼路径积分形式主义与图形处理单元(GPU)加速,以执行这些复杂的模拟。在一个相关的领域,对纳米限制分子的新实验最近揭示了量子多体效应,但仍有待解释。特别地,其中客体分子可以被捕获在主体纳米笼内的内嵌富勒烯提供了独特的环境。我们将研究H2O@C60系统的情况,其中水分子被困在C60笼中。我们计划开发新的路径积分模拟技术,以计算这些纳米封闭水分子的结构,能量和光谱特性。GPU加速将使我们能够模拟大量这样的笼水,并探测这些量子材料的多体相关性的影响。最近H2O@C60晶体的实验显示出异常的介电响应,我们的模拟结果将揭示这些无法解释的结果。在这项工作中开发的模拟技术也将使我们能够研究自旋转换过程中,一个三重态的邻位水可以转换成一个单线态的帕拉水分子。我们将进一步推动路径积分框架,并为量子自由能计算和量子信息开发新的方法。自由能分布是描述化学反应的关键,它们的量子力学处理仍然是理论化学家的挑战。这一挑战是由于这样一个事实,即超越谐波近似的原子运动的量子力学处理需要巨大的计算努力。我们将测试这些新想法的氢键系统,如水簇。反应坐标的对角约化密度矩阵是量子自由能分布的一个重要物理量。如果我们能够获得与非对角密度矩阵相关的性质,就可以通过纠缠度量获得新的见解。我们将开发新的路径积分算法来计算所谓的Renyi纠缠熵,以进一步了解多体关联。
项目成果
期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
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Roy, PierreNicholas其他文献
Roy, PierreNicholas的其他文献
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{{ truncateString('Roy, PierreNicholas', 18)}}的其他基金
Quantum Molecular Dynamics
量子分子动力学
- 批准号:
CRC-2015-00241 - 财政年份:2022
- 资助金额:
$ 6.63万 - 项目类别:
Canada Research Chairs
Quantum Molecular Dynamics: Theory, methods, and applications
量子分子动力学:理论、方法与应用
- 批准号:
RGPIN-2022-03725 - 财政年份:2022
- 资助金额:
$ 6.63万 - 项目类别:
Discovery Grants Program - Individual
Quantum Molecular Dynamics: Theory, methods, and applications
量子分子动力学:理论、方法与应用
- 批准号:
RGPIN-2016-04403 - 财政年份:2021
- 资助金额:
$ 6.63万 - 项目类别:
Discovery Grants Program - Individual
Quantum Molecular Dynamics
量子分子动力学
- 批准号:
CRC-2015-00241 - 财政年份:2021
- 资助金额:
$ 6.63万 - 项目类别:
Canada Research Chairs
Quantum Molecular Dynamics
量子分子动力学
- 批准号:
CRC-2015-00241 - 财政年份:2020
- 资助金额:
$ 6.63万 - 项目类别:
Canada Research Chairs
Quantum Molecular Dynamics: Theory, methods, and applications
量子分子动力学:理论、方法与应用
- 批准号:
RGPIN-2016-04403 - 财政年份:2019
- 资助金额:
$ 6.63万 - 项目类别:
Discovery Grants Program - Individual
Quantum Molecular Dynamics
量子分子动力学
- 批准号:
CRC-2015-00241 - 财政年份:2019
- 资助金额:
$ 6.63万 - 项目类别:
Canada Research Chairs
Quantum Molecular Dynamics: Theory, methods, and applications
量子分子动力学:理论、方法与应用
- 批准号:
RGPIN-2016-04403 - 财政年份:2018
- 资助金额:
$ 6.63万 - 项目类别:
Discovery Grants Program - Individual
Quantum Molecular Dynamics
量子分子动力学
- 批准号:
CRC-2015-00241 - 财政年份:2018
- 资助金额:
$ 6.63万 - 项目类别:
Canada Research Chairs
Quantum Molecular Dynamics
量子分子动力学
- 批准号:
CRC-2015-00241 - 财政年份:2017
- 资助金额:
$ 6.63万 - 项目类别:
Canada Research Chairs
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