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Projects and Future Directions

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Ongoing Projects and Future Directions

Density functional theory (DFT), time-dependent DFT (TD-DFT) and properties

  • Discrete interaction model/quantum mechanical method (DIM/QM) for describing the response properties of molecules adsorbed on metal nanoparticles. Developers: Justin Moore, Lasse Jensen (Penn State University).
  • Development of exact two-component relativistic theory and calculations of magnetic response parameters. Developers: Jochen Autschbach (SUNY Buffalo).
  • Development of self-consistent state-specific vertical excitation model (VEM) for electronic excitation in solution and solvatochromatic shifts in liquid-phase absorption spectra. Developers: Alek Marenich, Chris Cramer, Don Truhlar (University of Minnesota), Niri Govind (PNNL).
  • Generalization of real-time TDDFT to include spin-orbit effects . Developers: Niri Govind (PNNL), Ken Lopata (LSU).
  • Developing infrastructure for incorporating new density functionals and higher order derivatives thereof. The idea is to extend the density functionals in NWChem to support higher order partial derivatives to support new functionality. At the same this is a good opportunity to build the infrastructure needed to incorporate new density functionals and their higher order derivatives. The aim is to use open source tools as much as possible to make it easy for anyone to do this. Developers: Huub van Dam (PNNL).

*Exchange-hole dipole moment (XDM) method. Developers: Alberto Otero de la Roza (National Institute for Nanotechnology, NRC), Edoardo Apra (PNNL). Future projects: Dynamics on excited-state surfaces, surface hopping, GW/BSE for molecular systems, Spin-flip TDDFT, Non-collinear DFT, spin-orbit TDDFT.

High-level Coupled-Cluster methods

  • Development of multireference coupled-cluster capabilities for quasidegenerate systems. Developers: Jiri Pittner (J Heyrovsky Institute of Physical Chemistry), Karol Kowalski (PNNL).
  • Electron-affinity/ionization-potential Equation-of-motion Coupled-Cluster methods. Developers: Kiran Bhaskaran-Nair (LSU), Mark Jarrell (LSU), Juana Moreno (LSU), William Shelton (LSU), Karol Kowalski (PNNL).
  • Green function Coupled Cluster formalism. Developers: Kiran Bhaskaran-Nair (LSU), Mark Jarrell (LSU), Juana Moreno (LSU), William Shelton (LSU), Karol Kowalski (PNNL).
  • Development of Intel MIC implementation of the CCSD(T) approach Developers: Edoardo Apra (PNNL), Michael Klemm (Intel), Karol Kowalski (PNNL).
  • Reduced scaling CC formulations based on the Cholesky Decomposition. Developers: Huub van Dam (PNNL), Edoardo Apra (PNNL), Karol Kowalski (PNNL).

Future projects: CC/EOMCC analytical gradients, Intel MIC implementations for iterative CC methods.

Long-term NWChem development plans:

  • Development of new algorithms for hybrid computer architectures including GPU and Intel Xeon Phi computer architectures (NWChem offers already GPU implementations of many-body methods, in 6.5 release we will extend these capabilities to Intel Xeon Phi technology) ,
  • Implementation of reduced-scaling methods for electronic structure calculations (local formulations, tensor hypercontractions, resolution-of-identity based approaches),
  • Development of novel methodologies for extending temporal scales in ab-initio molecular dynamic and molecular dynamics simulations,
  • Approximate electronic structure methods for very large-scale simulations (various semi-empirical methods, order NN2 DFT algorithms - orbital free DFT),
  • Integration and extension of existing capabilities towards predictive models for mesoscale systems (for example, aerosol particles, soil chemistry, biosystems, hormone-cofactor functionality in proteins, ionic liquids in cells, large-scale reactions containing multiple steps).