53 citations
- SLAC National Accelerator LaboratoryUS10 papers
- Stanford UniversityUS10 papers
- University of StuttgartDE3 papers
- Norwegian University of Science and TechnologyNO2 papers
- Agency for Science, Technology and ResearchSG1 paper
- Arcetri Astrophysical ObservatoryIT1 paper
- California Southern UniversityUS1 paper
- Carnegie Institution for ScienceUS1 paper
- Centre National de la Recherche ScientifiqueFR1 paper
- Deutsches Elektronen-Synchrotron DESYDE1 paper
- European X-Ray Free-Electron LaserDE1 paper
- Institut de Planétologie et d'Astrophysique de GrenobleFR1 paper
7 papers · 1 filter
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…
Attosecond Probing of Coherent Vibrational Dynamics in CBr
Jen-Hao Ou, Diptarka Hait, Patrick Rupprecht +3
A coherent vibrational wavepacket is launched and manipulated in the symmetric stretch (a) mode of CBr, by impulsive stimulated Raman scattering from non-resonant 400 nm la…
Extending GPU-Accelerated Gaussian Integrals in the TeraChem Software Package to f Type Orbitals: Implementation and Applications
Yuanheng Wang, Diptarka Hait, K. Grace Johnson +4
The increasing availability of GPUs for scientific computing has prompted interest in accelerating quantum chemical calculations through their use. The complexity of integral kerne…
Prediction of Photodynamics of 200 nm Excited Cyclobutanone with Linear Response Electronic Structure and Ab Initio Multiple Spawning
Diptarka Hait, Dean Lahana, O. Jonathan Fajen +6
Simulations of photochemical reaction dynamics have been a challenge to the theoretical chemistry community for some time. In an effort to determine the predictive character of cur…
Non-adiabatic derivative coupling elements for the coupled cluster singles and doubles model
Eirik F. Kjønstad, Henrik Koch
We present an efficient implementation of analytical non-adiabatic derivative coupling elements for the coupled cluster singles and doubles model. The derivative coupling elements…
Rank-reduced coupled-cluster III. Tensor hypercontraction of the doubles amplitudes
Edward G. Hohenstein, B. Scott Fales, Robert M. Parrish +1
We develop a quartic-scaling implementation of coupled-cluster singles and doubles based on low-rank tensor hypercontraction (THC) factorizations of both the electron repulsion int…