Mixed Quantum-Classical Dynamics of Quantum Energy Transfer Processes

量子能量传输过程的混合量子经典动力学

基本信息

  • 批准号:
    RGPIN-2020-05977
  • 负责人:
  • 金额:
    $ 2.62万
  • 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

项目摘要

From predicting new phenomena to interpreting experimental findings, molecular dynamics has become an indispensable tool for both experimentalists and theorists. Adopting a classical description of matter, one can perform molecular dynamics simulations of systems containing very large numbers of particles. However, when particles exhibit wave-like properties, a classical description is no longer valid. Quantum molecular dynamics methods are available, but they are restricted to very small systems as their computational costs scale exponentially with the number of particles. To treat larger systems, one can resort to mixed quantum-classical methods, which treat a key part of the system (i.e., the subsystem) quantum mechanically and the remainder (i.e., the bath) classically. Over the years, a number of mixed quantum-classical dynamics algorithms have been developed. The most accurate of them perform very well, but at high computational costs. Recently, we developed a method that exhibits a favourable balance between computational cost and accuracy. In its present formulation, however, this method is restricted to systems whose potential energies can be expressed in polynomial form and whose subsystems quickly lose memory of the bath dynamics. Thus, the first part of our research program will focus on advancing this methodology along several directions to make it more general, accurate, and efficient. The result promises to be a very powerful tool for simulating the dynamics of mixed quantum-classical systems. The second part of our research program will focus on applying both the present and future formulations of our mixed quantum-classical methodologies to a host of quantum energy transfer/storage processes of fundamental and technological importance. Specifically, we will explore quantum heat transfer processes involved in molecular electronics and nanophononics applications, and energy storage in quantum batteries. Our goals will be to gain an in-depth understanding of the factors that influence the rates/mechanisms of the heat transfer in a variety of molecular systems, and to propose practical designs for quantum batteries. The knowledge gained by this research will ultimately aid in the development of robust, efficient, and controllable nanoscale devices for use in quantum technologies.
从预测新现象到解释实验结果,分子动力学已经成为实验学家和理论家不可或缺的工具。采用物质的经典描述,可以对包含大量粒子的系统进行分子动力学模拟。然而,当粒子表现出波的性质时,经典的描述就不再有效了。量子分子动力学方法是可用的,但它们仅限于非常小的系统,因为它们的计算成本与粒子数量呈指数级增长。为了处理更大的系统,人们可以求助于混合量子经典方法,它以量子力学的方式处理系统的关键部分(即子系统),而以经典的方式处理其余部分(即浴池)。多年来,许多混合量子-经典动力学算法被开发出来。其中最精确的算法性能非常好,但计算成本很高。最近,我们开发了一种方法,在计算成本和准确性之间取得了良好的平衡。然而,在目前的公式中,该方法仅限于势能可以用多项式形式表示并且子系统很快失去浴池动力学记忆的系统。因此,我们研究计划的第一部分将侧重于沿着几个方向推进这种方法,使其更通用、准确和有效。该结果有望成为模拟混合量子-经典系统动力学的一个非常强大的工具。

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)
专利数量(0)

数据更新时间:{{ journalArticles.updateTime }}

{{ item.title }}
{{ item.translation_title }}
  • DOI:
    {{ item.doi }}
  • 发表时间:
    {{ item.publish_year }}
  • 期刊:
  • 影响因子:
    {{ item.factor }}
  • 作者:
    {{ item.authors }}
  • 通讯作者:
    {{ item.author }}

数据更新时间:{{ journalArticles.updateTime }}

{{ item.title }}
  • 作者:
    {{ item.author }}

数据更新时间:{{ monograph.updateTime }}

{{ item.title }}
  • 作者:
    {{ item.author }}

数据更新时间:{{ sciAawards.updateTime }}

{{ item.title }}
  • 作者:
    {{ item.author }}

数据更新时间:{{ conferencePapers.updateTime }}

{{ item.title }}
  • 作者:
    {{ item.author }}

数据更新时间:{{ patent.updateTime }}

Hanna, Gabriel其他文献

Nonequilibrium heat transport in a molecular junction: A mixed quantum-classical approach
  • DOI:
    10.1063/1.5113599
  • 发表时间:
    2019-08-21
  • 期刊:
  • 影响因子:
    4.4
  • 作者:
    Carpio-Martinez, Pablo;Hanna, Gabriel
  • 通讯作者:
    Hanna, Gabriel
Telemedicine for pediatric orthopedic visits: evaluating usability and satisfaction
  • DOI:
    10.1097/bpb.0000000000000912
  • 发表时间:
    2022-01-01
  • 期刊:
  • 影响因子:
    1.1
  • 作者:
    Hanna, Gabriel;Siddiqui, Bilal;Edobor-Osula, Folorunsho
  • 通讯作者:
    Edobor-Osula, Folorunsho
Molecular dynamics simulations predict an accelerated dissociation of H2CO3 at the air-water interface
  • DOI:
    10.1039/c4cp03302g
  • 发表时间:
    2014-01-01
  • 期刊:
  • 影响因子:
    3.3
  • 作者:
    Galib, Mirza;Hanna, Gabriel
  • 通讯作者:
    Hanna, Gabriel
The Role of Hydrogen Bonding in the Decomposition of H2CO3 in Water: Mechanistic Insights from Ab Initio Metadynamics Studies of Aqueous Clusters
  • DOI:
    10.1021/jp5029195
  • 发表时间:
    2014-06-05
  • 期刊:
  • 影响因子:
    3.3
  • 作者:
    Galib, Mirza;Hanna, Gabriel
  • 通讯作者:
    Hanna, Gabriel
Coordination-Induced Band Gap Reduction in a Metal-Organic Framework.
  • DOI:
    10.1002/chem.202104041
  • 发表时间:
    2022-02-07
  • 期刊:
  • 影响因子:
    4.3
  • 作者:
    Peeples, Craig A.;Cetinkaya, Ahmet;Tholen, Patrik;Schmitt, Franz-Josef;Zorlu, Yunus;Yu, Kai Bin;Yazaydin, Ozgur;Beckmann, Jens;Hanna, Gabriel;Yucesan, Andog
  • 通讯作者:
    Yucesan, Andog

Hanna, Gabriel的其他文献

{{ item.title }}
{{ item.translation_title }}
  • DOI:
    {{ item.doi }}
  • 发表时间:
    {{ item.publish_year }}
  • 期刊:
  • 影响因子:
    {{ item.factor }}
  • 作者:
    {{ item.authors }}
  • 通讯作者:
    {{ item.author }}

{{ truncateString('Hanna, Gabriel', 18)}}的其他基金

Mixed Quantum-Classical Dynamics of Quantum Energy Transfer Processes
量子能量传输过程的混合量子经典动力学
  • 批准号:
    RGPIN-2020-05977
  • 财政年份:
    2022
  • 资助金额:
    $ 2.62万
  • 项目类别:
    Discovery Grants Program - Individual
Mixed Quantum-Classical Dynamics of Quantum Energy Transfer Processes
量子能量传输过程的混合量子经典动力学
  • 批准号:
    RGPIN-2020-05977
  • 财政年份:
    2021
  • 资助金额:
    $ 2.62万
  • 项目类别:
    Discovery Grants Program - Individual
Novel Applications of Mixed Quantum-Classical Dynamics to Studies of Charge and Energy Transfer in Chemical and Biological Systems
混合量子经典动力学在化学和生物系统中电荷和能量转移研究中的新应用
  • 批准号:
    RGPIN-2015-04303
  • 财政年份:
    2019
  • 资助金额:
    $ 2.62万
  • 项目类别:
    Discovery Grants Program - Individual
Novel Applications of Mixed Quantum-Classical Dynamics to Studies of Charge and Energy Transfer in Chemical and Biological Systems
混合量子经典动力学在化学和生物系统中电荷和能量转移研究中的新应用
  • 批准号:
    RGPIN-2015-04303
  • 财政年份:
    2018
  • 资助金额:
    $ 2.62万
  • 项目类别:
    Discovery Grants Program - Individual
Novel Applications of Mixed Quantum-Classical Dynamics to Studies of Charge and Energy Transfer in Chemical and Biological Systems
混合量子经典动力学在化学和生物系统中电荷和能量转移研究中的新应用
  • 批准号:
    RGPIN-2015-04303
  • 财政年份:
    2017
  • 资助金额:
    $ 2.62万
  • 项目类别:
    Discovery Grants Program - Individual
Novel Applications of Mixed Quantum-Classical Dynamics to Studies of Charge and Energy Transfer in Chemical and Biological Systems
混合量子经典动力学在化学和生物系统中电荷和能量转移研究中的新应用
  • 批准号:
    RGPIN-2015-04303
  • 财政年份:
    2016
  • 资助金额:
    $ 2.62万
  • 项目类别:
    Discovery Grants Program - Individual
Novel Applications of Mixed Quantum-Classical Dynamics to Studies of Charge and Energy Transfer in Chemical and Biological Systems
混合量子经典动力学在化学和生物系统中电荷和能量转移研究中的新应用
  • 批准号:
    RGPIN-2015-04303
  • 财政年份:
    2015
  • 资助金额:
    $ 2.62万
  • 项目类别:
    Discovery Grants Program - Individual
Theory and simulation of quantum dynamics and ultrafast spectroscopy of chemical and biological systems in nanoconfined environments
纳米环境中化学和生物系统的量子动力学和超快光谱理论与模拟
  • 批准号:
    386615-2010
  • 财政年份:
    2014
  • 资助金额:
    $ 2.62万
  • 项目类别:
    Discovery Grants Program - Individual
Theory and simulation of quantum dynamics and ultrafast spectroscopy of chemical and biological systems in nanoconfined environments
纳米环境中化学和生物系统的量子动力学和超快光谱理论与模拟
  • 批准号:
    386615-2010
  • 财政年份:
    2013
  • 资助金额:
    $ 2.62万
  • 项目类别:
    Discovery Grants Program - Individual
Theory and simulation of quantum dynamics and ultrafast spectroscopy of chemical and biological systems in nanoconfined environments
纳米环境中化学和生物系统的量子动力学和超快光谱理论与模拟
  • 批准号:
    386615-2010
  • 财政年份:
    2012
  • 资助金额:
    $ 2.62万
  • 项目类别:
    Discovery Grants Program - Individual

相似国自然基金

Research on Quantum Field Theory without a Lagrangian Description
  • 批准号:
    24ZR1403900
  • 批准年份:
    2024
  • 资助金额:
    0.0 万元
  • 项目类别:
    省市级项目
Simulation and certification of the ground state of many-body systems on quantum simulators
  • 批准号:
  • 批准年份:
    2020
  • 资助金额:
    40 万元
  • 项目类别:
Mapping Quantum Chromodynamics by Nuclear Collisions at High and Moderate Energies
  • 批准号:
    11875153
  • 批准年份:
    2018
  • 资助金额:
    60.0 万元
  • 项目类别:
    面上项目

相似海外基金

Mixed Quantum-Classical Semiclassical Theory: Finding Reaction Paths in Open Quantum Systems
混合量子经典半经典理论:寻找开放量子系统中的反应路径
  • 批准号:
    2404809
  • 财政年份:
    2024
  • 资助金额:
    $ 2.62万
  • 项目类别:
    Standard Grant
Mixed Quantum-Classical Dynamics of Quantum Energy Transfer Processes
量子能量传输过程的混合量子经典动力学
  • 批准号:
    RGPIN-2020-05977
  • 财政年份:
    2022
  • 资助金额:
    $ 2.62万
  • 项目类别:
    Discovery Grants Program - Individual
Mixed Quantum-Classical Dynamics of Quantum Energy Transfer Processes
量子能量传输过程的混合量子经典动力学
  • 批准号:
    RGPIN-2020-05977
  • 财政年份:
    2021
  • 资助金额:
    $ 2.62万
  • 项目类别:
    Discovery Grants Program - Individual
CDS&E: Mixed Quantum/Classical Theory for the Collisional Quenching of Interstellar Complex Organic Molecules
CDS
  • 批准号:
    2102465
  • 财政年份:
    2021
  • 资助金额:
    $ 2.62万
  • 项目类别:
    Continuing Grant
Novel Applications of Mixed Quantum-Classical Dynamics to Studies of Charge and Energy Transfer in Chemical and Biological Systems
混合量子经典动力学在化学和生物系统中电荷和能量转移研究中的新应用
  • 批准号:
    RGPIN-2015-04303
  • 财政年份:
    2019
  • 资助金额:
    $ 2.62万
  • 项目类别:
    Discovery Grants Program - Individual
Novel Applications of Mixed Quantum-Classical Dynamics to Studies of Charge and Energy Transfer in Chemical and Biological Systems
混合量子经典动力学在化学和生物系统中电荷和能量转移研究中的新应用
  • 批准号:
    RGPIN-2015-04303
  • 财政年份:
    2018
  • 资助金额:
    $ 2.62万
  • 项目类别:
    Discovery Grants Program - Individual
Novel Applications of Mixed Quantum-Classical Dynamics to Studies of Charge and Energy Transfer in Chemical and Biological Systems
混合量子经典动力学在化学和生物系统中电荷和能量转移研究中的新应用
  • 批准号:
    RGPIN-2015-04303
  • 财政年份:
    2017
  • 资助金额:
    $ 2.62万
  • 项目类别:
    Discovery Grants Program - Individual
Novel Applications of Mixed Quantum-Classical Dynamics to Studies of Charge and Energy Transfer in Chemical and Biological Systems
混合量子经典动力学在化学和生物系统中电荷和能量转移研究中的新应用
  • 批准号:
    RGPIN-2015-04303
  • 财政年份:
    2016
  • 资助金额:
    $ 2.62万
  • 项目类别:
    Discovery Grants Program - Individual
Understanding the Structure and Dynamics of Solvated Electrons Using Ultrafast Spectroscopy and Mixed Quantum/Classical Molecular Dynamics Simulation
使用超快光谱和混合量子/经典分子动力学模拟了解溶剂化电子的结构和动力学
  • 批准号:
    1565434
  • 财政年份:
    2016
  • 资助金额:
    $ 2.62万
  • 项目类别:
    Standard Grant
Novel Applications of Mixed Quantum-Classical Dynamics to Studies of Charge and Energy Transfer in Chemical and Biological Systems
混合量子经典动力学在化学和生物系统中电荷和能量转移研究中的新应用
  • 批准号:
    RGPIN-2015-04303
  • 财政年份:
    2015
  • 资助金额:
    $ 2.62万
  • 项目类别:
    Discovery Grants Program - Individual
{{ showInfoDetail.title }}

作者:{{ showInfoDetail.author }}

知道了