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Journal of Physics. Condensed Matter : an Institute of Physics Journal|April 17, 2015
Subsystem density-functional theory as an effective tool for modeling ground and excited states, their dynamics and many-body interactionsAlisa Krishtal, Debalina Sinha, Alessandro Genova, et al.
The Journal of Chemical Physics|September 24, 2005
Non-Born-Oppenheimer calculations of the pure vibrational spectrum of HeH+Michele Pavanello, Sergiy Bubin, Marcin Molski, et al.
Journal of Computational Chemistry|August 27, 2010
Incorporation of deMon2k as a new parallel quantum mechanical code for the PUPIL systemOscar Bertran, S B Trickey, Juan Torras
The Journal of Physical Chemistry. B|July 21, 2006
Density functional energetics of alpha-quartz for calibration of SiO2 interatomic potentialsN Flocke, Wuming Zhu, S B Trickey
The Journal of Chemical Physics|December 18, 2016
Random phase approximation with second-order screened exchange for current-carrying atomic statesWuming Zhu, Liang Zhang, S B Trickey
The Journal of Chemical Physics|July 2, 2009
Variable Lieb-Oxford bound satisfaction in a generalized gradient exchange-correlation functionalA Vela, V Medel, S B Trickey
The Journal of Chemical Physics|February 15, 2013
An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplingsMichele Pavanello, Troy Van Voorhis, Lucas Visscher, et al.
The Journal of Chemical Physics|February 26, 2009
New more accurate calculations of the ground state potential energy surface of H(3) (+)Michele Pavanello, Wei-Cheng Tung, Filip Leonarski, et al.
The Journal of Physical Chemistry. B|October 18, 2013
Calculating hyperfine couplings in large ionic crystals containing hundreds of QM atoms: subsystem DFT is the keyRuslan Kevorkyants, Xiqiao Wang, David M Close, et al.
Nature Communications|October 7, 2023
Machine learning electronic structure methods based on the one-electron reduced density matrixXuecheng Shao, Lukas Paetow, Mark E Tuckerman, et al.
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