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Title: Implementation of Analytical Derivatives within PFLOTRAN.


Abstract not provided.

Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
Report Number(s):
DOE Contract Number:
Resource Type:
Resource Relation:
Conference: Proposed for presentation at the SFWST Las Vegas Meetings held May 23-25, 2017 in Las Vegas, NV.
Country of Publication:
United States

Citation Formats

Hammond, Glenn Edward. Implementation of Analytical Derivatives within PFLOTRAN.. United States: N. p., 2017. Web.
Hammond, Glenn Edward. Implementation of Analytical Derivatives within PFLOTRAN.. United States.
Hammond, Glenn Edward. 2017. "Implementation of Analytical Derivatives within PFLOTRAN.". United States. doi:.
title = {Implementation of Analytical Derivatives within PFLOTRAN.},
author = {Hammond, Glenn Edward},
abstractNote = {Abstract not provided.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = 2017,
month = 5

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  • This work extends our previous works [J. Liu and W. Z. Liang, J. Chem. Phys. 135, 014113 (2011); J. Liu and W. Z. Liang, J. Chem. Phys. 135, 184111 (2011)] on analytical excited-state energy Hessian within the framework of time-dependent density functional theory (TDDFT) to couple with molecular mechanics (MM). The formalism, implementation, and applications of analytical first and second energy derivatives of TDDFT/MM excited state with respect to the nuclear and electric perturbations are presented. Their performances are demonstrated by the calculations of adiabatic excitation energies, and excited-state geometries, harmonic vibrational frequencies, and infrared intensities for a number ofmore » benchmark systems. The consistent results with the full quantum mechanical method and other hybrid theoretical methods indicate the reliability of the current numerical implementation of developed algorithms. The computational accuracy and efficiency of the current analytical approach are also checked and the computational efficient strategies are suggested to speed up the calculations of complex systems with many MM degrees of freedom. Finally, we apply the current analytical approach in TDDFT/MM to a realistic system, a red fluorescent protein chromophore together with part of its nearby protein matrix. The calculated results indicate that the rearrangement of the hydrogen bond interactions between the chromophore and the protein matrix is responsible for the large Stokes shift.« less
  • Abstract not provided.
  • Abstract not provided.
  • The US Department of Energy`s Yucca Mountain Project is implementing a quality assurance program that fulfills the requirements of the US Nuclear Regulatory Commission (NRC). Additional guidance for this program was provided in NUREG 1318, ``Technical Position on Items and Activities in the High-Level Waste Geologic Repository Program Subject to Quality Assurance Requirements`` for identification of items and activities important to public radiological safety and waste isolation. The process and organization for implementing this guidance is discussed. 3 refs., 2 figs.