CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K provides a general framework for different modeling methods such as DFT using the mixed Gaussian and plane waves approaches GPW and GAPW. Supported theory levels include DFTB, LDA, GGA, MP2, RPA, semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, …), and classical force fields (AMBER, CHARMM, …). CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method. See detailed overview of features for more information.

CP2K is written in Fortran 2003 and can be run efficiently in parallel using a combination of multi-threading, MPI, and CUDA, e.g. at CSCS. It is freely available under the GPL license. The MMM group maintains the Goedecker-Teter-Hutter (GTH) pseudopotential database.

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Figure 1 shows the interaction of ethylene with a zirconocene catalyst. DMol3 is particularly suited for the study of such transition metal compounds and their reactions.
  • State of the art density functional code for molecules, surfaces, and crystals with highly efficient numerical basis
  • Applicable to all types of molecular systems, insulating crystals, and surfaces
  • Successful applications to organic chemistry, organometallics, zeolites, oxide surfaces, polymerization catalysis, molecular crystals, and chemical vapor deposition
  • Calculation methods include:
    • Self-consistent DFT for closed and open shell systems
    • DFT calculations for crystals and surfaces with adsorbates
    • Local DFT functionals: PWC, VMN, JMW & KS
    • GGA DFT functionals: PW91, BLYP, BP, PBE and more
    • Optional relativistic corrections
    • All-electron or semilocal pseudopotentials
    • Tetrahedron method for k-space integrations in metallic solids
  • Capabilities include:
    • Energies and binding energies
    • Structural optimizations
    • Vibrational frequencies/IR absorption, example: rocksalt vibrations
    • Constrained optimizations
    • Transition state searching
    • Intrinsic reaction coordinate (IRC) finding
    • DFT-MD with thermostats
    • Polarizabilities
    • Dipole moments
    • Partial charges with Mulliken or Hirshfeld analysis
    • Display of orbitals, densities, and potential
    • Mayer bond orders
    • Thermochemical properties
    • Nuclear electric field gradients
    • Densities of states
    • Bandstructure plots (also with band-population analysis)
    • Fermi surface
    • Tersoff-Hamann surfaces for tunnel microscopy
    • COSMO model for molecules and surfaces: interfaces at liquids
    • UV + visible spectra: TDDFT
Further information

FAST – Generation-IV nuclear reactors with a fast neutron spectrum

FAST is an R&D project on-going at PSI since 2002 and the current goals are
  1. to study neutronics, thermal hydraulics and fuel behaviour of advanced fast-spectrum nuclear reactors using modern computational tools (TRACE/PARCS/FRED, Eranos/EQL3D, Serpent 2, OpenFOAM);
  2. to evaluate safety of fast reactors considered for construction in Europe (in particular, ASTRID SFR);
  3. to analyse innovative design solutions for Generation-IV Molten Salt Reactor;
  4. to represent Switzerland internationally (in GIF, IAEA, OECD, EURATOM);
  5. to educate young researchers and students (in particular, via the ETHZ/EPFL Master of Science in Nuclear Engineering and EPFL PhD programs).
The cross-cutting topics are equilibrium fuel cycle, transient analysis, and validation of the codes, using available experimental data.

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OPAL – An Object oriented Parallel Accelerator Library

OPAL is an open source C++ framework for general particle accelerator simulations including 3D space charge, short range wake fields and particle matter interaction. OPAL is based on IPPL (Independent Parallel Particle Layer) which adds parallel capabilities. Main functions inherited from IPPL are: structured rectangular grids, fields, parallel FFT and particles with the respective interpolation operators. Other features are, expression templates and massive parallelism (up to 65000 processors) which makes it possible to tackle the largest problems in the field. A new Trilinos based iterative solver - currently in the commissioning phase - handles arbitrary complex boundary conditions and benefiting from the new geometry class.

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PSI-BOIL – In-house CFD code

We are developing an in-house Computational Fluid Dynamics (CFD) code PSI-BOIL (Parallel SImulator of BOILing phenomena) since 2006. The main purpose of the code is basic research of new models for turbulence, multi-phase flows, with interface tracking and particle tracking, and phase change. Numerical models developed by using PSI-BOIL are a conservative two-phase flow model, bubbly flow model using coarse grid, a modelling for wetting phenomena, phase change models based on a sharp interface and a phase field approach, and an immersed boundary method. As applications of the code, Large Eddy Simulation (LES) of muptiple impinging jets, boiling flows, etc. have been published. The code is parallelized with MPI, running on normal cluster computers and a supercomputer Piz Daint at Swiss National Supercomputing Center.

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QTC@PSI – Quantum Technology Collaboration at PSI

The CMT group of LSM is a member of the Quantum Technology Collaboration at PSI

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multiX – Modelling of XAS and RIXS spectra

For background please look up and cite:
A. Uldry, F. Vernay, and B. Delley
Systematic computation of crystal-field multiplets for x-ray core spectroscopies
Phys. Rev. B 85, 125133 (2012)
DOI: 10.1103/PhysRevB.85.125133
  • multiX current 64bit linux executable file
  • plt_mult produce a file from spectrum listing
  • gv, this std LINUX program can show the on your screen
  • szeff2sz_carra4f used for RE evaluation
  • cif_construct construct xtal coordinates from cif file
  • mk_lig make a ligands file from xtal coordinates file
  • mk_bs make a bond-stick file for xbs viewing
  • xbs program to show bond-stick graphics on your screen, type h in its window to see commands
Example Files
  • INPUT file example for a XAS calculation (you may rename it INPUT.TXT for editing purposes; but multiX demands no extension)
  • SrTiO3_23076.cif a cif file example
  • inc_SrTiO3_Ti_first edited xtal coordinates file with Ti as core hole atom first
  • lig_SrTiO3_10b example ligands file from mk_lig 10 [Bohr]

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