Quantum simulations of warm dense matter dynamics using Bohm's trajectories
Lead Research Organisation:
University of Oxford
Department Name: Oxford Physics
Abstract
The projects intends to explore the possibility of using Bohm's interpretation of quantum mechanics in order to develop a numerical scheme for the dynamics of many-electron systems. The advantage is that the solutions would requires the solution of a classical trajectory problem (for which molecular dynamics is a good example) but with the addition of a quantum force that capture the non-local properties of quantum systems.
The projects deliverable is the calculation of static and dynamic structure factors in dense plasmas.
So far no one has implemented Bohm's quantum approach in a plasma code. Approaches along these lines have been attempted in condensed matter, but the full many-body finite-temperature problem has not yet been fully tackled. If successful, this would represent a major step forward, with a method that is competitive against density functional theory but has the advantage of keeping the full dynamical behavior.
This project falls within the Plasma and Lasers.
Any companies or collaborators involved - AWE plc.
The projects deliverable is the calculation of static and dynamic structure factors in dense plasmas.
So far no one has implemented Bohm's quantum approach in a plasma code. Approaches along these lines have been attempted in condensed matter, but the full many-body finite-temperature problem has not yet been fully tackled. If successful, this would represent a major step forward, with a method that is competitive against density functional theory but has the advantage of keeping the full dynamical behavior.
This project falls within the Plasma and Lasers.
Any companies or collaborators involved - AWE plc.
People |
ORCID iD |
| Gianluca Gregori (Primary Supervisor) | |
| Brett Larder (Student) |
Publications
Larder B
(2019)
Fast nonadiabatic dynamics of many-body quantum systems.
in Science advances
Studentship Projects
| Project Reference | Relationship | Related To | Start | End | Student Name |
|---|---|---|---|---|---|
| EP/N509711/1 | 01/10/2016 | 30/09/2021 | |||
| 1851214 | Studentship | EP/N509711/1 | 01/10/2016 | 08/05/2021 | Brett Larder |
| Description | A new computational approach for determining the properties of quantum systems was developed and implemented. This method will prove especially valuable for calculating the properties of specific types of plasma. As such, it has direct application to the study of planetary interiors, and will provide practical and detailed insights into the processes occurring in fusion reactors. The method will be a valuable tool for fusion researchers seeking to understand plasma dynamics in reactors, and has the potential to aid improved reactor design in the future. Alongside this, several algorithms have been developed for inferring plasma properties from incomplete and noisy diagnostic measurements. In combination with the new predictive algorithm described above, researchers will be able to deploy our work to make accurate predictions about plasma behaviour before conducting experiments, and also obtain more accurate and complete insights from the resulting experimental data. |
| Exploitation Route | Our method can be extended to more complex systems and materials, broadening it's utility. This work is underway, and has the potential to provide insight into complex material and drug design. The algorithms we have developed can be put to use in order to make predictions about quantum plasmas in a range of contexts. Most notably, they open the door to improved modelling of fusion processes on the path to ignition - this has the potential to assist reactor design in the future, and aid progress towards reliable fusion energy. |
| Sectors | Aerospace, Defence and Marine,Chemicals,Energy |
| Title | Bohmian Trajectory Method for Quantum Simulations |
| Description | A new numerical technique and associated implementation for modelling many-body quantum systems at finite temperature, with dramatically reduced computational cost. Allows simulations to be performed non-adiabatically without prohibitive computational demands, enabling calculations that were not previously possible. The work on this software, in addition to a range of associated theoretical work on the dynamic structure of warm dense matter, is still largely in progress. |
| Type Of Material | Improvements to research infrastructure |
| Year Produced | 2018 |
| Provided To Others? | Yes |
| Impact | Publication of the core method and related algorithms is pending. Associated work is still ongoing. |
| URL | https://arxiv.org/abs/1811.08161 |
| Title | Multifidelity optimisation and sampling methods for inference of system properties from noisy measurements |
| Description | Multiple related algorithms have been developed that allow noisy experimental measurements and simulations to be combined in order to produce robust, accurate insights into physical properties. |
| Type Of Material | Improvements to research infrastructure |
| Year Produced | 2019 |
| Provided To Others? | No |
| Impact | Two papers targeting high-impact journals are currently being produced to describe the methods and their applications. |
| Description | Collaboration on development of numerical methods |
| Organisation | Atomic Weapons Establishment |
| Country | United Kingdom |
| Sector | Private |
| PI Contribution | Developed the core theory for quantum simulation using Bohmian trajectories, developed the associated algorithms, and wrote the implementation. |
| Collaborator Contribution | Warwick: Provided specific advice for diagnosing issues with the computational implementation, and ideas for improving the code. AWE: Provided supporting Density Functional Theory calculations required for testing. Funding support. |
| Impact | An implementation of a novel quantum simulation scheme, and associated paper (submitted, not yet published). |
| Start Year | 2017 |
| Description | Collaboration on development of numerical methods |
| Organisation | University of Warwick |
| Country | United Kingdom |
| Sector | Academic/University |
| PI Contribution | Developed the core theory for quantum simulation using Bohmian trajectories, developed the associated algorithms, and wrote the implementation. |
| Collaborator Contribution | Warwick: Provided specific advice for diagnosing issues with the computational implementation, and ideas for improving the code. AWE: Provided supporting Density Functional Theory calculations required for testing. Funding support. |
| Impact | An implementation of a novel quantum simulation scheme, and associated paper (submitted, not yet published). |
| Start Year | 2017 |
| Title | Implementation of Bohmian Trajectory Method |
| Description | An implementation of the newly developed Bohmian Trajectory Method, which allows for fast, highly parallel calculations to be conducted using the new theory. The software is developed in Python and Cython/C++, and can be run using input decks or interactively through Python notebooks. |
| Type Of Technology | Software |
| Year Produced | 2018 |
| Impact | Publication is pending (see URL). |
| URL | https://arxiv.org/abs/1811.08161 |
| Company Name | MACHINE DISCOVERY LIMITED |
| Description | Software company spun out to develop advanced optimisation, sampling, and materials modelling methods. |
| Year Established | 2019 |
| Impact | Provides key software tools to multiple private and public research institutions associated with fusion and plasma physics. The company intends to build on work associated with this award to create further commercial modelling software in the near future. |
| Website | https://machine-discovery.com |