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Page: Ongoing_Projects
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1D RISM ARMCI Aba2 Abm2 Ama2 Amm2 Analysis Archived Forum AvailableBasisSets BSE Basis Benchmarks Bq C2 C222 C222_1 C2Sc C2Sm CCCA_method CCSD Capabilities Cartesian coordinate input Cc Ccc2 Ccca Cccm Charge Citation Classical Methods Cm Cmc2_1 Cmca Cmcm Cmm2 Cmma Cmmm Compiling NWChem Constraints Containers Current_events DNTMC DPLOT Density Functional Theory for Molecules Developer Developer_Team Download ECCE_PRINT ECHO ECP EMSL_Arrows EPR pNMR ESP Electron Transfer Electronic Structure Analysis Examples Excited State Calculations F 43c F 43m F222 F23 F432 F4_132 FAQ FCIDUMP Fd 3 Fd 3c Fd 3m Fdd2 Fddd Fm 3 Fm 3c Fm 3m Fmm2 Fmmm Format_of_MD_Files Forum Forum_search Forum_search2 GW Gaussian Basis AIMD Geometry Optimization Geometry examples Geometry load Geometry Getting Started Guidelines for Authors Hartree Fock Theory for Molecules Hessians and Vibrational Frequencies Home Hybrid Approaches I 4 I 42d I 42m I 43d I 43m I 4c2 I 4m2 I222 I23 I2_12_12_1 I2_13 I4 I422 I432 I4Sm I4Smcm I4Smmm I4_1 I4_122 I4_132 I4_1Sa I4_1Sacd I4_1cd I4_1md I4cm I4mm Ia 3 Ia 3d Iba2 Ibam Ibca Im 3 Im 3m Ima2 Imm2 Imma Immm Interface Interfaces with External Software Introduction Keywords for the GEOMETRY directive Known Bugs MD MM_Parameters MP2 Memory Multiconfiguration_SCF NWChem Architecture Names of 3 dimensional space groups Nudged Elastic Band and Zero Temperature String Methods ONIOM Ongoing_Projects Other Capabilities Overview P 1 P 3 P 31c P 31m P 3c1 P 3m1 P 4 P 42_1c P 42_1m P 42c P 42m P 43m P 43n P 4b2 P 4c2 P 4m2 P 4n2 P 6 P 62c P 62m P 6c2 P 6m2 P1 P2 P222 P222_1 P23 P2Sc P2Sm P2_1 P2_12_12 P2_12_12_1 P2_13 P2_1Sc P2_1Sm P3 P312 P31c P31m P321 P3_1 P3_112 P3_121 P3_2 P3_212 P3_221 P3c1 P3m1 P4 P422 P42_12 P432 P4Sm P4Smbm P4Smcc P4Smmm P4Smnc P4Sn P4Snbm P4Sncc P4Snmm P4Snnc P4_1 P4_122 P4_12_12 P4_132 P4_2 P4_222 P4_22_12 P4_232 P4_2Sm P4_2Smbc P4_2Smcm P4_2Smmc P4_2Smnm P4_2Sn P4_2Snbc P4_2Sncm P4_2Snmc P4_2Snnm P4_2bc P4_2cm P4_2mc P4_2nm P4_3 P4_322 P4_32_12 P4_332 P4bm P4cc P4mm P4nc P6 P622 P6Sm P6Smcc P6Smmm P6_1 P6_122 P6_2 P6_222 P6_3 P6_322 P6_3Sm P6_3Smcm P6_3Smmc P6_3cm P6_3mc P6_4 P6_422 P6_5 P6_522 P6cc P6mm PDF Pa 3 Pba2 Pbam Pban Pbca Pbcm Pbcn Pc Pca2_1 Pcc2 Pcca Pccm Pccn Permanent_Dir Plane Wave Density Functional Theory Pm 3 Pm 3m Pm 3n Pm Pma2 Pmc2_1 Pmm2 Pmma Pmmm Pmmn Pmn2_1 Pmna Pn 3 Pn 3m Pn 3n Pna2_1 Pnc2 Pnma Pnn2 Pnna Pnnm Pnnn Potential Energy Surface Analysis Prepare Print_Noprint Properties Python QMMM QMMM_Appendix QMMM_Dynamics QMMM_ESP QMMM_Excited_States QMMM_FEP_Example QMMM_Free_Energy QMMM_Input_File QMMM_MM_Parameters QMMM_Parameters QMMM_Preparation_Prerequisites QMMM_QMMM_Parameters QMMM_QM_Parameters QMMM_References QMMM_Restart_and_Topology_Files QMMM_Transition_States QM_Parameters Qmmm_NEB_Calculations Qmmm_convergence Qmmm_density Qmmm_freq Qmmm_maxiter Qmmm_ncycles Qmmm_nsamples Qmmm_optimization Qmmm_preparation_basic Qmmm_preparation_constraints Qmmm_preparation_solvation Qmmm_region Qmmm_rename Qmmm_xyz Quantum Mechanical Methods Quantum Molecular Dynamics Quantum R 3 R 3c R 3m R3 R32 R3c R3m RT TDDFT Relativistic All electron Approximations Running SELCI SET STOP SYMMETRY Symmetry Group Input SYSTEM Lattice parameters for periodic systems Sample Scratch_Dir Software supporting NWChem Solvation Models Start_Restart Supplementary Information System Description TASK TCE TITLE Top level Tutorial Athens2018 Tutorial Slides Tutorials UNSET VEM Model VSCF Vibration XTB ZCOORD Forcing internal coordinates ZMATRIX Z matrix input ZMATRIX index mepgs projects qmmm_bq_zone qmmm_eref qmmm_example3 qmmm_example6 qmmm_example7 qmmm_introduction qmmm_link_atoms qmmm_link_ecp qmmm_load qmmm_method qmmm_mm_charges qmmm_sp_energy qmmm_sp_property tropt
5 Ongoing_Projects
edoapra edited this page 2023-02-09 15:25:52 -08:00
Table of Contents

Ongoing Projects and Future Directions (Obsolete content dating from 2018)

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).
  • Generalization of real-time TDDFT to include spin-orbit effects . Developers:Niri Govind (PNNL), Ken Lopata (LSU).

Future projects

Dynamics on excited-state surfaces, surface hopping, GW/BSE for molecular systems, Spin-flip TDDFT, Non-collinear DFT, spin-orbit TDDFT, interface to QWalk Quantum Monte-Carlo Program (w/ Lucas Wagner University of Illinois, Urbana-Champaign)

Plane-Wave 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 Monte-Carlo 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 openmp-mpi 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 Monte-Carlo Program (w/ Lubos Mitas University of North Carolina).

High-level Coupled-Cluster methods

  • Development of multi-reference 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: LSU, PNNL.

Future projects

CC/EOMCC analytical gradients, Multi-reference CC formulations employing incomplete model spaces.

Long-term NWChem development plans

  • Development of new algorithms for heterogeneous computer system (beyond the existing NWChem GPU implementations).
  • 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 N->N2 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).

NWChem User Documentation

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