3 papers
physics.chem-ph2025
Accelerating Hartree-Fock and Density Functional Theory Calculations using Tensor Hypercontraction
Andreas Erbs Hillers-Bendtsen, Todd J. MartÃnez
With the widespread use of self-consistent field methods, including Hartree-Fock and Density Functional Theory, the implications of accelerating these methods are immense. To this…
physics.chem-ph2025
Shadow excited state molecular dynamics with the \DeltaSCF method
O. Jonathan Fajen, Oscar GrÃ¥näs, Todd J. MartÃnez +1
We present an extension of the shadow extended Lagrangian Born-Oppenheimer molecular dynamics (XL-BOMD) method to excited state molecular dynamics (ESMD) in the context of \DeltaSC…
physics.chem-ph2025
Locating Ab Initio Transition States via Approximate Geodesics on Machine Learned Potential Energy Surfaces
Diptarka Hait, Jan D. Estrada Pabón, Martin Stöhr +1
Efficient and reliable identification and optimization of transition state structures is a longstanding challenge in computational chemistry. Popular chain-of-states methods requir…