High Performance Computing

Using High Performance Computing for simulation is not just for experts!

High Performance Computing (HPC) incorporates large computational resources, including fast processors with large memory and massive storage, to solve large computational problems that would be intractable on common desktop devices. HPC environments include multiple processor servers with very fast compute and I/O interconnects, and clusters of identical computers (typically Linux) with specialised application software designed to leverage aggregate capability.

Although High Performance Computing is crucial in all areas of science, it is particularly indispensable role in helping to solve a range of chemical problems. The use of numerical simulation to tackle real-world problems has become standard practice and really taken off during the last decade. Radical improvements in computer hardware and software, and the development of more efficient computational algorithms, have facilitated the solution of crucial problems in chemistry.

Over the past several decades there have been major advances in our ability to computationally evaluate the electronic structure of large molecules. This advance is due to an increase in computing power, as well as improvements in quantum mechanical methods, including Hartree-Fock and Density Functional Theory (DFT) methods, and in Molecular Dynamics methods. For example, improved pure and hybrid density functionals allow DFT calculations with accuracy comparable to high-level Hartree-Fock treatments, and the results of these calculations can now be evaluated by experiment.

When calculations are correlated to and supported by experimental data, they can provide fundamental insight into the electronic structure of molecules and contribute to an understanding of physical properties and chemical reactivity. This interplay of theory, computation and experiment continues to expand and contributes to both an improved value of experimental results and an improved accuracy of computational predictions.