October 18, 2017
Author(s)
Ravishankar Sundararaman, Kendra Letchworth-Weaver, Kathleen Schwarz, Deniz Gunceler, Akif Ozhabes, Tomas Arias
Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first prin- ciples in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate predictions of new