All levels of the code allow for multi-orbtial, spin-orbit coupling, and non-collinear magnetism
Direct link to first-priciples derived Hamiltonians through wannier90
ab initio eigenvalues and wave function projections can be imported from VASP through mProj
Massively parallelized using ScaLAPACK and HDF5 with future plugins for GPU processing
Auxiliary Utilities: mProj A post-processing utility for reading and utilizing eigenvalues and wave function projections from the Vienna Ab initio Simulation Package for use in beyond DFT calculations, obtaining electronic band structures and density of states in various basis including local rotations, and calculating various operator expectation values. Additionally, the site- and orbital-resolved excitonic eigenvectors and the excitonic wave function obtained from the Bethe-Salpeter equation can be calculated.
DFT: A Primer for Physical and Engineering Sciences
A series of four two-hour sessions, including hands-on examples In today's ever-changing research landscape, robust and transferable methodologies are crucial to tackling new complex problems in correlated materials, catalysis, and molecular dynamics. DFT has proven to be a powerful framework, yielding insights in fundamental and applied research. This hands-on pilot workshop will focus on both the theoretical underpinnings of the DFT as well as its application to modern problems in physics, chemistry, biological and materials sciences, and engineering. Emphasis will be given to hands-on experiences in solving the Kohn-Sham equation using the pseudopotential projected augmented wave method as implemented in the Vienna ab initio simulation package (VASP). It is the aim of the workshop that the participants gain a broad understanding of what DFT based modeling can provide, and its fundamental limitations. We will also discuss how continuing development of ever more sophisticated density functionals is leading to the broadening of the reach of the DFT to new classes of materials.
This pilot course is aimed at both theoretical and experimental PhD students, postdocs and faculty to expose them to the fundamentals of the DFT framework and give them hands-on experience to leverage in their own research programs. The workshop will also be appropriate for senior level undergraduates and Masters students.