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2020 – today
- 2022
[j9]Long Zhang
, Anton Kozhevnikov, Thomas C. Schulthess, Hai-Ping Cheng, Samuel B. Trickey:
Performance Enhancement of APW+lo Calculations by Simplest Separation of Concerns. Comput. 10(3): 43 (2022)
2010 – 2019
- 2017
- [j8]Lucas Calderin, Valentin V. Karasiev, Samuel B. Trickey:
Kubo-Greenwood electrical conductivity formulation and implementation for projector augmented wave datasets. Comput. Phys. Commun. 221: 118-142 (2017) - 2015
- [j7]Valentin V. Karasiev, Debajit Chakraborty, Samuel B. Trickey:
Improved analytical representation of combinations of Fermi-Dirac integrals for finite-temperature density functional calculations. Comput. Phys. Commun. 192: 114-123 (2015) - 2014
- [j6]Valentin V. Karasiev, Travis Sjostrom, Samuel B. Trickey:
Finite-temperature orbital-free DFT molecular dynamics: Coupling Profess and Quantum Espresso. Comput. Phys. Commun. 185(12): 3240-3249 (2014) - 2012
- [j5]Valentin V. Karasiev, Samuel B. Trickey:
Issues and challenges in orbital-free density functional calculations. Comput. Phys. Commun. 183(12): 2519-2527 (2012) - [j4]Benjamin P. Roberts, Gustavo de M. Seabra, Adrian E. Roitberg, Kenneth M. Merz Jr., Erik Deumens, Juan Torras, Samuel B. Trickey:
Comment on "a minimal implementation of the AMBER-GAUSSIAN interface for Ab Initio QM/MM-MD simulation". J. Comput. Chem. 33(19): 1643-1644 (2012) - 2010
- [j3]Oscar Bertran, Samuel B. Trickey, Juan Torras:
Incorporation of deMon2k as a new parallel quantum mechanical code for the PUPIL system. J. Comput. Chem. 31(14): 2669-2676 (2010)
2000 – 2009
- 2008
- [j2]Juan Torras, Gustavo de M. Seabra, Erik Deumens, Samuel B. Trickey, Adrian E. Roitberg:
A versatile AMBER-Gaussian QM/MM interface through PUPIL. J. Comput. Chem. 29(10): 1564-1573 (2008) - 2007
- [j1]Juan Torras, Yao He, Chao Cao, Krishna Muralidharan, Erik Deumens, H.-P. Cheng, Samuel B. Trickey:
PUPIL: A systematic approach to software integration in multi-scale simulations. Comput. Phys. Commun. 177(3): 265-279 (2007)
Coauthor Index
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