Facilities Theoretical&Computational Condensed Matter Physics Group

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Computational Condensed Matter Physics & Materials Science

Adaquate computing facilities are available in the group. Currently, the two PC clusters listed below provide close to 200 CPUs and are for exclusive use of group members. In addition, we have access to facilities available at the Faculty of Science, the Computer Centre of the University and the Institute of High Performance Computing.

Dell Poweredge Server (spinics)

Main node (1)
One Quad-core Intel(R) Xeon Processor E5430 at 2.66GHz with 8GB memory.

Compute-node (20)
Two Quad-core Intel(R) Xeon Processor E5430 at 2.66GHZ with 16GB memory.

PC cluster (matrix)

Master node:
Supermicro 5035G-T (Pentium D 840 3.2GHz with 2GB DDRII-533 RAM)
RAID 5 Storage System (ARECA ARC-1110 Card)
4 x 300GB SATA Harddisks (900GB usable)

Slave nodes (23 nodes with 33 CPU cores):
x1: Dell Precision Workstation 530 (2 x Xeon 2.4GHz + 2GB RDRAM)
x2: HP XW6000 Workstation (2 x Xeon 2.66GHz + 2GB DDR-266 RAM)
n0-n8: P4 Northwood 3.2GHz + 2GB DDR-400 RAM (M/B: Intel 865GLC)
p1-p4: P4 Prescott 3.2GHz + 2GB DDR-400 RAM (Shuttle XPC SB81P)
d1-d4: Pentium D 840 3.2GHz + 4GB DDR2-533 RAM (Supermicro 5015M-MR)
c1-c4: Core 2 Duo E6400 2.13GHz + 4GB DDR2-800 RAM (M/B: Gigabyte GA-965P-DS3)

Software Packages

Many software packages (licensed and public domain) using both first-principles and empirical methods for applications ranging from condensed matter physics to materials science modeling are available in this group. Below is a short list of them.

CASTEP

CASTEP is an ab initio quantum-mechanical program employing density functional theory (DFT) to simulate the properties of solids, interfaces, and surfaces for a wide range of materials classes including ceramics, semiconductors, and metals.

CASTEP is currently running on exciton, magneton and planck.

VASP

VASP is a complex package for performing ab initio quantum-mechanical molecular dynamics simulations using pseudopotentials or the projector-augmented wave method and a plane wave basis set.

VASP is virtually running on all machines we have access to.

WIEN2k
The program package WIEN2k allows to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave (LAPW) + local orbitals (lo) method, one among the most accurate schemes for band structure calculations. In DFT the local (spin) density approximation (LDA) or the improved version of the generalized gradient approximation (GGA) can be used. WIEN2k is an all-electron scheme including relativistic effects and has many features.

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