Goals & Projects

Projects

NWChem

• • Weak Interactions NWCHEM DFT-D3 implementation

  • DFT Functionals and Their Derivatives NWCHEM MADNESS For functionals as Handy & Tozer family, interface with XCfun.

  • Excitation energies and IP/EA with PT2 correlation Derivatives of the Energy wrt fractional numbers NWCHEM

• Profiling Ga_Diag [GA-5-0-2&PeIGS] in BGP with Scalapack(Internal and External versions)

• Generator of AIM Wavefunction files

• Anharmonic RAMAN spectra

• Computing Resonant RAMAN Spectra by discretized GA-subgroups

• Local polarizabilities \alpha_re(r,R)

• Gradients of PT2 for DHDFT NWCHEM

• HPA-spin NWCHEM

• TDDFT Analytic Derivatives

• Second Order Derivatives Open Shell Systems

• Electrostatic Potential in Gaussian94 Cube format generated with NWCHEM

M-A-D-N-E-S-S

• Geometry Optimizer MADNESS

• Quasi Methods (Newton-Raphson and L-BFGS algorithms).

• Eigen3 in MADNESS (GNU and XL compilers)

• TAU, peftools & MADNESS

• Add more DFT Functionals (LibXC, XCFun, NWChem)

  • Energy gradients and higher order derivatives

• Geometry Optimizer

• Towards parallel eigen solvers (ie. Elemental/SCALapack inside MADNESS)

• Hyperpolarizabilities

• Linear Response Properties MADNESS (Extend my local version of atoms in molecules.)

• Parallel Eigensolvers in MADNESS

• TDDFT Analytic Derivatives MADNESS

BigDFT

• Semi empirical Dispersion Energies for DFT functionals

• Dispersion Corrected Atomic Pseudopotentials

Poisson Solvers

Polarizability of Confined systems MEXICA

Applications

Charge Transfer Studies in Metal-Organic Molecules

Geometrical Global Minimum Approaches for Transition Metal Clusters (Genetic Algorithms and Simulated Annealing methods)

Predicting Molecular Properties Through Learning Machine Strategies

Study of Potential Candidates for Organic Solar Cells based on Fullerenes Substituted

Accurate Thermochemical Properties of Meta-stable Molecules

Alchemical Derivatives to Predict Molecular Properties

Goal "The Scissor" by Manuel Negrete,

Mexico vs Bulgary, WC 1986,

one of the most beautiful goals in the history.