Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics.

By Ivan S. Ufimtsev, Todd J. Martinez. Journal of Chemical Theory and Computation, 2009

830 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Spectroscopy

View Paper: https://www.semanticscholar.org/paper/50300335cd34d327584223f0af8dca87c09f99c4

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. F. García-Vidal
2. C. Climent
3. J. Feist
4. Javier Galego
5. Min Zheng
6. Mark P. Waller
7. Pavel V. Afonine
8. Nigel W. Moriarty

In Spectroscopy

1. F. García-Vidal
2. Min Zheng
3. J. Feist
4. Mark P. Waller
5. Pavel V. Afonine
6. Nigel W. Moriarty
7. Jeffrey R. Reimers
8. C. Climent

Citations in the corpus

• Solving the scalability issue in quantum-based refinement: Q|R#1. (2017, methodology): “In this work, we chose to use TeraChem (Ufimtsev & Martinez, 2009), a graphical processing unit (GPU)-based quantum-chemical code using the HF/6-31G quantummechanical method with dispersion corrections (Grimme et al., 2010).”
• Cavity Casimir-Polder Forces and Their Effects in Ground-State Chemical Reactivity (2018, methodology): “All calculations were performed with the TeraChem package [101, 102].”
• Q|R: quantum-based refinement. (2017, methodology): “We generated a custom ASE calculator for TeraChem v.1.5 (Ufimtsev & Martinez, 2009) and modified some existing ASE calculators, and they are all available at https://github.com/qrefine/qr-plugin-ase.”