From NWChem
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 =<span style="backgroundcolor: #FFFF00"> NWChem 6.5 is currently available for [[Download<u>download</u>]]</span>=   =<span style="backgroundcolor: #FFFF00"> NWChem 6.5 is currently available for [[Download<u>download</u>]]</span>= 
 
 
  == Ongoing Projects and Future Directions ==
 
 
 
  '''Density functional theory (DFT), timedependent DFT (TDDFT) 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 twocomponent relativistic theory and calculations of magnetic response parameters. '''Developers:''' ''Jochen Autschbach (SUNY Buffalo).''
 
  *Generalization of realtime TDDFT to include spinorbit 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).''
 
  '''Future projects''': Dynamics on excitedstate surfaces, surface hopping, GW/BSE for molecular systems, Spinflip TDDFT, Noncollinear DFT, spinorbit TDDFT, interface to QWalk Quantum MonteCarlo Program (w/ Lucas Wagner University of Illinois, UrbanaChampaign)
 
 
 
 
 
  '''PlaneWave Density Functional Theory (DFT), Ab Initio Molecular Dynamics, and NWPhys'''
 
  *Parallel in Time Algorithms. '''Developers:''' ''Eric J. Bylaska (PNNL), Jonathan Q. Weare (University of Chicago), John H. Weare (UCSD).''
 
  *New free energy methods based on diffusion MonteCarlo algorithm. '''Developers:''' ''Eric J. Bylaska (PNNL), Ying Chen (UCSD), John H. Weare (UCSD).''
 
  *Dynamic Mean Field Theory (DMFT). '''Developers:''' ''Duo Song (UCSD), Eric J. Bylaska (PNNL), John H. Weare (UCSD).''
 
  *Development of new methods to calculate XPS and XANES spectra. '''Developers:''' ''Eric J. Bylaska (PNNL), Niri Govind (PNNL), John Rehr (University of Washington).''
 
  *Implementation of electric field gradients and NMR in NWPW '''Developers:''' ''Eric J. Bylaska (PNNL).''
 
  *Implementation of the fast multipole method (FMM) in the combined Ab initio molecular dynamics and molecular dynamics (AIMD/MM) code. '''Developers:''' ''Eric J. Bylaska (PNNL).''
 
  *Constant pressure ab initio molecular dynamics. '''Developers:''' ''Eric J. Bylaska (PNNL).''
 
  *New implementation of the projector augmented wave method in NWPW. '''Developers:''' ''Eric J. Bylaska (PNNL).''
 
  *Initial implementation of orbital free DFT in NWPW. '''Developers:''' ''Eric J. Bylaska (PNNL).''
 
  *implementation of Hybrid openmpmpi and offloading intel MIC algorithms in NWPW. '''Developers:''' ''Eric J. Bylaska (PNNL).''
 
  '''Future projects''': New NWPhys module development (w/ John Rehr University of Washington) which will include new methods to calculate XPS and XANES spectra. Interface to QWalk Quantum MonteCarlo Program (w/ Lubos Mitas University of North Carolina).
 
 
 
 
 
 
 
  '''Highlevel CoupledCluster methods'''
 
  *Development of multireference coupledcluster capabilities for quasidegenerate systems. '''Developers:''' ''Jiri Pittner (J Heyrovsky Institute of Physical Chemistry), Karol Kowalski (PNNL).''
 
  *Electronaffinity/ionizationpotential Equationofmotion CoupledCluster methods. '''Developers:''' ''Kiran BhaskaranNair (LSU), Mark Jarrell (LSU), Juana Moreno (LSU), William Shelton (LSU), Karol Kowalski (PNNL).''
 
  *Green function Coupled Cluster formalism. '''Developers:''' ''Kiran BhaskaranNair (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, Multireference CC formulations employing incomplete model spaces.
 
 
 
 
 
  '''Longterm 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 manybody methods, in 6.5 release we will extend these capabilities to Intel Xeon Phi technology) ,
 
  *Implementation of reducedscaling methods for electronic structure calculations (local formulations, tensor hypercontractions, resolutionofidentity based approaches),
 
  *Development of novel methodologies for extending temporal scales in abinitio molecular dynamic and molecular dynamics simulations,
 
  *Approximate electronic structure methods for very largescale simulations (various semiempirical methods, order <math>NN^2</math> DFT algorithms  orbital free DFT),
 
  *Integration and extension of existing capabilities towards predictive models for mesoscale systems (for example, aerosol particles, soil chemistry, biosystems, hormonecofactor functionality in proteins, ionic liquids in cells, largescale reactions containing multiple steps).
 
   
 == Citation ==   == Citation == 
Revision as of 12:39, 11 September 2014
NWChem: Delivering HighPerformance Computational Chemistry
NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from highperformance parallel supercomputers to conventional workstation clusters.
NWChem software can handle
 Biomolecules, nanostructures, and solidstate
 From quantum to classical, and all combinations
 Ground and excitedstates
 Gaussian basis functions or planewaves
 Scaling from one to thousands of processors
 Properties and relativistic effects
NWChem is actively developed by a consortium of developers and maintained by the EMSL located at the Pacific Northwest National Laboratory (PNNL) in Washington State. Researchers interested in contributing to NWChem should review the Developers page. The code is distributed as opensource under the terms of the Educational Community License version 2.0 (ECL 2.0).
The NWChem development strategy is focused on providing new and essential scientific capabilities to its users in the areas of kinetics and dynamics of chemical transformations, chemistry at interfaces and in the condensed phase, and enabling innovative and integrated research at EMSL. At the same time continued development is needed to enable NWChem to effectively utilize architectures of tens of petaflops and beyond.
The current version of NWChem is version 6.5 can be downloaded here.
NWChem 6.5 is currently available for download
Citation
Please cite the following reference when publishing results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong,
"NWChem: a comprehensive and scalable opensource solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)