Toward Accelerated Molecular Dynamics for Photofragmentation of Ions
Poster Number
7C
Faculty Mentor Name
Anthony Dutoi
Format
Poster Presentation
Research or Creativity Area
Natural Sciences
Abstract
Molecular dynamics (MD) simulations model how atoms move over time by repeatedly computing the forces acting on each atom. This work implements the Velocity Verlet algorithm, which is a standard numerical integration scheme that conserves total energy (kinetic plus potential) over time, developed with an in-house Python framework. At each time step, we use the atomic simulation environment (ASE) interface to obtain forces from an underlying electronic structure method, converted to atomic units, and divided by atomic masses to yield accelerations. Our first attempt was to use the GxTB semiempirical method because of its promised efficiency. Although the GxTB calculator wasn’t sufficiently accurate, this opens up the door to testing other ASE interfaces to be substituted into the algorithm, as the fundamental integration remains the same. ASE interfaces will be tested against Q-Chem outputs to validate accuracy.
Location
University of the Pacific, DeRosa University Center
Start Date
24-4-2026 11:00 AM
End Date
24-4-2026 2:00 PM
Toward Accelerated Molecular Dynamics for Photofragmentation of Ions
University of the Pacific, DeRosa University Center
Molecular dynamics (MD) simulations model how atoms move over time by repeatedly computing the forces acting on each atom. This work implements the Velocity Verlet algorithm, which is a standard numerical integration scheme that conserves total energy (kinetic plus potential) over time, developed with an in-house Python framework. At each time step, we use the atomic simulation environment (ASE) interface to obtain forces from an underlying electronic structure method, converted to atomic units, and divided by atomic masses to yield accelerations. Our first attempt was to use the GxTB semiempirical method because of its promised efficiency. Although the GxTB calculator wasn’t sufficiently accurate, this opens up the door to testing other ASE interfaces to be substituted into the algorithm, as the fundamental integration remains the same. ASE interfaces will be tested against Q-Chem outputs to validate accuracy.
