CMSP Seminar (Atomistic Simulation Seminar Series) 6 November, 11:00AM, by V. Kapil

[CMSP Seminars Secretariat]

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CMSP Seminar (Atomistic Simulation Seminar Series)
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*Wednesday, 6 November 2024, 11:00AM*
*/Luigi Stasi Seminar Room (Leonardo Building, 1st floor)/*/
/
/Zoom: 
https://zoom.us/meeting/register/tJ0qce2hqzojHtMpciJWirFOqMUXH7MX8VmT<https://zoom.us/meeting/register/tJMkdeihpzsrHtBYYljZS-OwT83Uo-nFYfFG>
<https://zoom.us/meeting/register/tJ0qce2hqzojHtMpciJWirFOqMUXH7MX8VmT> /

Speaker:*  Venkat Kapil*** (University of Cambridge)

Title: *Full Quantum Simulations Made Simple: Predictive modeling of 
Confined and Interfacial Water *

Abstract:

Quantitative modelling of numerous complex materials, notably 
interfacial and confined aqueous systems, remains computationally 
intractable due to the complexity of modelling the quantum mechanics of 
electrons and nuclei. To address these challenges, we develop 
equivariant machine learning models to predict the Born-Oppenheimer 
potential ^[1] , including on-the-fly or postprocessing computation of 
electronic properties such as polarization and polarizability ^[2] . 
Additionally, to incorporate quantum nuclear effects at classical cost, 
we have developed the Path Integral Coarse-Grained Simulations (PIGS) 
approach ^[3] . Our method uses machine learning to calculate a 
quantum-effective correction to the potential energy surface, enabling 
approximate quantum trajectories with classical dynamics. Together, 
these approaches facilitate full quantum simulations with the 
computational efficiency and simplicity of classical methods. To 
demonstrate the capability of our approach in the context of aqueous 
interfaces, we predict the phase diagram of monolayer nanoconfined water 
in a hydrophilic cavity ^[1] . We unveil a new superionic phase of 
confined water, stable at much lower temperatures and pressures than 
bulk water, and show that quantum nuclear effects play a critical role 
in reducing its onset conditions.


http://www.ictp.it/research/cmsp.aspx

The Abdus Salam International Centre for Theoretical Physics
https://www.ictp.it/

    
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