Rapid ab initio electronic structure package
The Advantages of Quantum Mechanics in Materials Research
A new exciting application of Jaguar is for the ab initio design and high throughput virtual screening of new materials solutions with novel or enhanced properties – made possible by Jaguar’s industry-leading efficiency and robustness and Materials Science Suite’s MS Combi and automated application workflows.
Jaguar specializes in fast electronic structure predictions for molecular systems of medium and large size via the use of the pseudospectral (PS) method and computational strategies that scale reasonably as system size grows, such as density functional theory (DFT) and local second-order Møller-Plesset perturbation theory (LMP2). Jaguar supports parallel computation through OpenMP to further take advantage of modern hardware improvements. Significant ongoing efforts have been devoted to new methodological developments, including highly efficient TDDFT for excited state energies and geometries, and spin-orbit relativistic corrections to ground and excited state energies. The tremendous speed advantages of the PS method applied to DFT calculations can be seen is the performance of Jaguar for excited state calculations. Compared to other QM codes, Jaguar shows a 10-30-fold speedup in performance.
Catalysis and Reactivity
Jaguar has been used extensively to provide insight to enable the rational design of improved catalysts – geometric effects, orbital and electrostatic interactions that provide the basis for catalyst stability, selectivity, and activity are difficult or impossible to gain by experiment alone, but they can be efficiently computed and analyzed using Jaguar
Energy Storage and Generation
First-principles simulations using Jaguar have been used to analyze the chemical mechanisms and controlling energetics for the operation and failure modes for candidate energy storage materials such as Li-air batteries.
Jaguar has been used to investigate the mechanism of carbon nanotube growth, the conformation dependence of molecular conduction, the electronic structure of molecular rectifiers, switching in mechanically interlocked molecules, and interference effects in conduction through arene molecular wires.
Optoelectronics and Photovoltaics
Molecular properties such as electronic energies, multipole moments, linear and higher order polarizabilities, ionization and reduction potentials, and charge reorganization energies can be evaluated computationally to aid in the selection or design of organic optoelectronic materials. Jaguar has been used to analyze a variety of organic semiconductors including derivatized oligothiphenes, cyanated tetracenes, and N-heteropentacenes, as well as Dye sensitized solar cells (DSSC).
Citations and Acknowledgements
Schrödinger Release 2017-1: Jaguar, Schrödinger, LLC, New York, NY, 2017.
ö Bochevarov, A.D.; Harder, E.; Hughes, T.F.; Greenwood, J.R.; Braden, D.A.; Philipp, D.M.; Rinaldo, D.; Halls, M.D.; Zhang, J.; Friesner, R.A., "Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences," Int. J. Quantum Chem., 2013, 113(18), 2110-2142