1 citations · 1 across the 2 of their papers we have counts for
3 papers
Accelerating Hartree-Fock and Density Functional Theory Calculations using Tensor Hypercontraction
Andreas Erbs Hillers-Bendtsen, Todd J. Martínez
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…
Shadow excited state molecular dynamics with the \DeltaSCF method
O. Jonathan Fajen, Oscar Grånäs, Todd J. Martínez +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…
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…