Analytical derivatives of the individual state energies in ensemble density functional theory. II. Implementation on graphical processing units (GPUs)

2021 ◽  
Vol 154 (10) ◽  
pp. 104108
Author(s):  
Fang Liu ◽  
Michael Filatov ◽  
Todd J. Martínez
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Individual State ◽  
Functional Theory ◽  
Graphical Processing Units ◽  
Analytical Derivatives ◽  
Graphical Processing ◽  
The Individual ◽  
Derivatives Of

Analytical Derivatives of the Individual State Energies in Ensemble Density Functional Theory Method: II. Implementation on Graphical Processing Units (GPUs)

2019 ◽  
Author(s):  
Fang Liu ◽  
Michael Filatov ◽  
Todd J. Martínez
Keyword(s):  
Excited State ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Molecular Size ◽  
Conical Intersections ◽  
Computationally Efficient ◽  
Graphical Processing Units ◽  
Analytical Derivatives ◽  
Graphical Processing ◽  
The Individual

Conical intersections control excited state reactivity and thus elucidation and prediction of their shapes and locations is crucial for photochemistry. To locate these intersections one needs accurate and efficient electronic structure methods. Unfortunately, the most accurate methods (e.g. XMS-CASPT2) are computationally difficult for large molecules. The state-interaction state-averaged restricted ensemble referenced Kohn-Sham (SI-SA-REKS) method is a computationally efficient alternative. The application of SI-SA-REKS to photochemistry was previously hampered by a lack of analytical nuclear gradients and nonadiabatic coupling matrix elements. We have recently derived analytical energy derivatives for the SI-SA-REKS method and implemented the method effectively on graphical processing units (GPUs). We demonstrate that our implementation gives the correct topography and energetics of conical intersections for several examples. Furthermore, our implementation of SI-SA-REKS is computationally efficient – the observed scaling with molecular size is sub-quadratic, i.e. O(N<sup>1.77</sup>). This demonstrates the promise of SI-SA-REKS for excited state dynamics of large molecular systems.

Analytical Derivatives of the Individual State Energies in Ensemble Density Functional Theory Method: II. Implementation on Graphical Processing Units (GPUs)

2019 ◽  
Author(s):  
Fang Liu ◽  
Michael Filatov ◽  
Todd J. Martínez
Keyword(s):  
Excited State ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Molecular Size ◽  
Conical Intersections ◽  
Computationally Efficient ◽  
Graphical Processing Units ◽  
Analytical Derivatives ◽  
Graphical Processing ◽  
The Individual

Conical intersections control excited state reactivity and thus elucidation and prediction of their shapes and locations is crucial for photochemistry. To locate these intersections one needs accurate and efficient electronic structure methods. Unfortunately, the most accurate methods (e.g. XMS-CASPT2) are computationally difficult for large molecules. The state-interaction state-averaged restricted ensemble referenced Kohn-Sham (SI-SA-REKS) method is a computationally efficient alternative. The application of SI-SA-REKS to photochemistry was previously hampered by a lack of analytical nuclear gradients and nonadiabatic coupling matrix elements. We have recently derived analytical energy derivatives for the SI-SA-REKS method and implemented the method effectively on graphical processing units (GPUs). We demonstrate that our implementation gives the correct topography and energetics of conical intersections for several examples. Furthermore, our implementation of SI-SA-REKS is computationally efficient – the observed scaling with molecular size is sub-quadratic, i.e. O(N<sup>1.77</sup>). This demonstrates the promise of SI-SA-REKS for excited state dynamics of large molecular systems.

Comparative density functional theory–density functional tight binding study of fullerene derivatives: effects due to fullerene size, addends, and crystallinity on band structure, charge transport and optical properties

2017 ◽  
Vol 19 (41) ◽  
pp. 28330-28343 ◽  
Author(s):  
Amrita Pal ◽  
Lai Kai Wen ◽  
Chia Yao Jun ◽  
Il Jeon ◽  
Yutaka Matsuo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Solid State ◽  
Band Structure ◽  
Charge Transport ◽  
Density Functional ◽  
Tight Binding ◽  
Functional Theory ◽  
Fullerene Derivatives ◽  
Derivatives Of

Comparative DFT–DFTB study of multiple derivatives of C60 and C70 with different addends, in molecular and solid state.

scholarly journals Protonated heterocyclic derivatives of cyclopropane and cyclopropanone: classical species, alternate sites, and ring fragmentation

2015 ◽  
Vol 93 (7) ◽  
pp. 708-714 ◽  
Author(s):  
Margarida S. Miranda ◽  
Darío J.R. Duarte ◽  
Joaquim C.G. Esteves da Silva ◽  
Joel F. Liebman
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Proton Affinities ◽  
Functional Theory ◽  
Heterocyclic Derivatives ◽  
Gas Phase Basicities ◽  
Derivatives Of

A computational study has been performed for protonated oxygen- or nitrogen-containing heterocyclic derivatives of cyclopropane and cyclopropanone. We have searched for the most stable conformations of the protonated species using density functional theory with the B3LYP functional and the 6-31G(2df,p) basis set. More accurate enthalpy values were obtained from G4 calculations. Proton affinities and gas-phase basicities were accordingly derived.

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