616 citations · 6k across the 114 of their papers we have counts for
114 papers
Reproducibility of density functional approximations: how new functionals should be reported
Susi Lehtola, Miguel A. L. Marques
Density functional theory is the workhorse of chemistry and materials science, and novel density functional approximations (DFAs) are published every year. To become available in p…
Effects of hole doping on the electronic and optical properties of transparent conducting copper iodide
Michael Seifert, Miguel A. L. Marques, Silvana Botti
Zincblende copper iodide has been attracting growing interest as p-type semiconductor for applications in transparent electronics and transparent thermoelectrics. A key step toward…
Symmetry-based computational search for novel binary and ternary 2D materials
Hai-Chen Wang, Jonathan Schmidt, Miguel A. L. Marques +2
We present a symmetry-based exhaustive approach to explore the structural and compositional richness of two-dimensional materials. We use a ``combinatorial engine'' that constructs…
Homogeneous Electron Liquid in Arbitrary Dimensions: Exchange and Correlation Using the Singwi-Tosi-Land-Sjölander Approach
L. V. Duc Pham, Pascal Sattler, Miguel A. L. Marques +1
The ground states of the homogeneous electron gas and the homogeneous electron liquid are cornerstones in quantum physics and chemistry. They are archetypal systems in the regime o…
Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals
Arghya Ghosh, Subrata Jana, Tomáš Rauch +6
Accurate theoretical prediction of the band offsets at interfaces of semiconductor heterostructures can often be quite challenging. Although density functional theory has been reas…
Many recent density functionals are numerically ill-behaved
Susi Lehtola, Miguel A. L. Marques
Most computational studies in chemistry and materials science are based on the use of density functional theory. Although the exact density functional is unknown, several density f…