Resources of the Molecular Physics Lab

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Molphys workstation with 4 physical processors AMD Interlagos Opteron 6200 (64 cores) and 148 GB on RAM memory, under the operative sistem CentOS

 Fismol 10

 Fismol 10 Workstation with 4 physical procesors AMD Opteron (16 cores) and 32 GB on RAM. Working under the operative sistem of CentOS 4.2

Fismol 12

Fismol 12 Workstation with 4 physical procesors AMD Opteron (16 cores) and 32 GB on RAM. Working under the operative sistem of CentOS 4.2

Fismol 8

Fismol 8 Cluster counts with one master node and 9 slave nodes, it works under de operative system of Rocks (x86-64 bits SMP, based on CentOS 4.2) with 60 AMD Phenom II cores and 64 GB on RAM.



Fermi Workstation with an AMD Phenom II (4 cores) processor and 8GB on RAM, it is equiped with an NVIDIA QUADRO GPU 600 video card with 25.6 GB/s bandwidth and 96 cuda cores.

Amsterdam Density Functional

ADF is an accurate, parallelized, powerful computational chemistry program to understand and predict chemical structure and reactivity with density functional theory (DFT). Heavy elements and transition metals are accurately modeled with ADF's reliable relativistic ZORA approach and all-electron basis sets for the whole periodic table. A vast range of spectroscopic properties and comprehensive analysis tools yield invaluable insight in chemical structure and reactivity.

The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling. VASP computes an approximate solution to the many-body Schr´┐Żdinger equation, either within density functional theory (DFT)
In VASP, central quantities, like the one-electron orbitals, the electronic charge density, and the local potential are expressed in plane wave basis sets. The interactions between the electrons and ions are described using norm-conserving or ultrasoft pseudopotentials, or the projector-augmented-wave method

GAMESS is a program for ab initio molecular quantum chemistry. Briefly, GAMESS can compute SCF wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF. Correlation corrections to these SCF wavefunctions include Configuration Interaction, second order perturbation Theory, and Coupled-Cluster approaches, as well as the Density Functional Theory approximation. Excited states can be computed by CI, EOM, or TD-DFT procedures. Nuclear gradients are available, for automatic geometry optimization, transition state searches, or reaction path following.

PetaChem, LLC is devoted to enabling quantum chemistry and first principles dynamics for molecular materials and biological molecules. Our focus is speed and we achieve this through redesign of modern algorithms for stream processors like the CUDA enabled GPU architectures from NVIDIA.