2 citations · 4 across the 5 of their papers we have counts for
6 papers · 1 filter
libterachem.py: Modular development of electronic structure methods with graphical processing units
Juncheng Harry Zhang, Ruiyan Wang, Andreas Erbs Hillers-Bendtsen +1
We present libterachem.py, a Python interface and method framework that facilitates development and prototyping of electronic structure methods while leveraging TeraChem's optimize…
Latent unified smooth Hamiltonians for excited state chemistry
David Juergens, Martin Stöhr, Andreas E. Hillers-Bendtsen +2
We describe a neural network architecture and training procedure designed to model electronic ground and excited states of arbitrary molecular systems. By indirectly learning a lat…
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…
Fast and Scalable GPU-Accelerated Quantum Chemistry for Periodic Systems with Gaussian Orbitals: Implementation and Hybrid Density Functional Theory Calculations
Yuanheng Wang, Diptarka Hait, Pablo A. Unzueta +2
Efficient hybrid DFT simulations of solid state materials would be extremely beneficial for computational chemistry and materials science, but is presently bottlenecked by difficul…