87 citations · 89 across the 6 of their papers we have counts for
4 papers · 1 filter
SHarmonic: A fast and accurate implementation of spherical harmonics for electronic-structure calculations
Xavier Andrade, Jacopo Simoni, Yuan Ping +2
The authors present SHarmonic, a new implementation of the spherical harmonics targeted for electronic-structure calculations. Their approach is to use explicit formulas for the ha…
Spin non-Collinear Real-Time Time-Dependent Density-Functional Theory and Implementation in the Modern GPU-Accelerated INQ code
Jacopo Simoni, Xavier Andrade, Wuzhang Fang +4
Time-dependent density functional theory (TDDFT) is a theory that describes the time evolution of quantum mechanical many-electron systems under the influence of external time-depe…
Concepts for designing modern C++ interfaces for MPI
C. Nicole Avans, Alfredo A. Correa, Sayan Ghosh +5
Since the C++ bindings were deleted in 2008, the Message Passing Interface (MPI) community has revived efforts in building high-level modern C++ interfaces. Such interfaces are eit…
Anomalies in the electronic stopping of slow antiprotons in LiF
Guerda Massillon-JL, Alfredo A. Correa, Xavier Andrade +1
We present first-principles theoretical calculations for the electronic stopping power (SP) of both protons and anti-protons in LiF. Our results show the presence of the Barkas eff…