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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Martinez, Todd J.
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (8/8 displayed)
- 2015Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Modelscitations
- 2015An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing unitscitations
- 2014Ab Initio Nonadiabatic Dynamics of Multichromophore Complexes: A Scalable Graphical-Processing-Unit-Accelerated Exciton Frameworkcitations
- 2014Mechanically triggered heterolytic unzipping of a low-ceiling-temperature polymercitations
- 2013Generating Efficient Quantum Chemistry Codes for Novel Architecturescitations
- 2011Dynamic Precision for Electron Repulsion Integral Evaluation on Graphical Processing Units (GPUs)citations
- 2009Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementationcitations
- 2008Quantum chemistry on graphical processing units. 1. Strategies for two-electron integral evaluationcitations
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article
An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing units
Abstract
We recently presented an algorithm for state-averaged complete active space self-consistent field (SA-CASSCF) orbital optimization that capitalizes on sparsity in the atomic orbital basis set to reduce the scaling of computational effort with respect to molecular size. Here, we extend those algorithms to calculate the analytic gradient and nonadiabatic coupling vectors for SA-CASSCF. Combining the low computational scaling with acceleration from graphical processing units allows us to perform SA-CASSCF geometry optimizations for molecules with more than 1000 atoms. The new approach will make minimal energy conical intersection searches and nonadiabatic dynamics routine for molecular systems with O(10(2)) atoms.