Beyond GGA Total Energies for Solids and Surfaces

DFT has been the working horse of materials simulation with electronic structure techniques. Generally, predictions about the properties of materials are made with “standard” GGA functionals and the vast majority of studies focus on zero Kelvin total energies. This approach has been useful and has considerably deepened understanding of solids (and surfaces); it has e.g. been the cornerstone of what may become the computational materials discovery revolution. However, for many materials and physical phenomena this approach is inadequate because the electronic structure is not correctly described by the DFT functionals used and/or thermal and quantum effects are important. This special topic will look at work that goes beyond standard DFT total energies with better quality electronic structure methods (higher rung xc functionals, quantum chemistry methods, many body, stochastic methods, etc. ) and appropriate treatment of thermal and quantum effects. A hierarchy of methods, including machine-learning approaches, will also open the way to more extensive sampling of chemical space.

Guest Editors: Andrea Zen, Andreas GrüFneis, Dario Alfe, and Mariana Rossi with JCP Editors Angelos Micahelides, David Manolopoulos, Michelle Ceriotti, Todd Martinez, David Reichman, and David Sherrill