Logo of Science Foundation Ireland  Logo of the Higher Education Authority, Ireland7 CapacitiesGPGPU Research Projects
Ireland's High-Performance Computing Centre | ICHEC
Home | News | Infrastructure | Outreach | Services | Research | Support | Education & Training | Consultancy | About Us | Login


Title:Exciton: a code for excitations in materials
Authors:Charles H. Patterson, 2010
Abstract: Exciton is a gaussian orbital code for computing electronic structures of crystalline solids. In its current form it is capable of performing Hartree–Fock calculations on metals and insulators, including spin-polarised systems. Further development of the code will include methods for calculating excitations in materials by many-body techniques. The algorithms used for self-consistent field calculations and analyses of the calculations such as densities of states and optical excitations are described. Symmetry in real and reciprocal space is used extensively; the symmetry algorithms applied to generation of matrix elements are described. Example calculations on silicon and nickel oxide are used to demonstrate the current capabilities of the code.
ICHEC Project:Spin and charge polarons and their impact on magnetism and charge transport in oxides
Publication:Molecular Physics (2010), 108, pp. 3181-3188
URL: http://dx.doi.org/10.1080/00268976.2010.505587
Keywords: Hartree–Fock; excited states; GW approximation
Status: Published

return to publications list