10 citations · 10 across the 2 of their papers we have counts for
2 papers
cond-mat.mtrl-sci2025
Automatic generation of input files with optimised k-point meshes for Quantum Espresso self-consistent field single point total energy calculations
Elena Patyukova, Junwen Yin, Susmita Basak +3
Performing density functional theory (DFT) calculations requires a careful choice of computational parameters to ensure convergence and obtain meaningful results. This represents a…
cond-mat.str-el2024★ 10 cited
Minimum tracking linear response Hubbard and Hund corrected Density Functional Theory in CP2K
Ziwei Chai, Rutong Si, Mingyang Chen +3
We present the implementation of the Hubbard () and Hund () corrected Density Functional Theory (DFT++) functionality in the Quickstep program, which is part of the CP2…