Precision and efficiency in solid-state pseudopotential calculations
… Finally, we propose two optimal PSP libraries chosen according to the SSSP testing … to
build our optimal PSP libraries, namely the SSSP efficiency and SSSP precision libraries (version …
build our optimal PSP libraries, namely the SSSP efficiency and SSSP precision libraries (version …
[HTML][HTML] How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
… The latter are designed to enhance computational efficiency … improved erbium pseudopotential,
trying to optimize it with a … the SSSP pseudopotential library (PBE precision version 1.2) …
trying to optimize it with a … the SSSP pseudopotential library (PBE precision version 1.2) …
Structures, band gaps, and formation energies of highly stable phases of inorganic ABX 3 halides: A= Li, Na, K, Rb, Cs, Tl; B= Be, Mg, Ca, Ge, Sr, Sn, Pb; and X= F, Cl …
… , cutoff energy, and dual for each element either for precision or efficiency. In this work, we …
SSSP library optimized for precision was the source for all the compounds' pseudopotentials. …
SSSP library optimized for precision was the source for all the compounds' pseudopotentials. …
An approach based on random sampling and density functional theory to identify highly stable structures of ABX3 compounds
… have assessed the reproducibility, precision and efficiency of DFT with respect to the …
pseudopotentials were obtained from the SSSP precision library along with their suggested optimal …
pseudopotentials were obtained from the SSSP precision library along with their suggested optimal …
Uncertainty of DFT Calculated Mechanical and Structural Properties of Solids due to Incompatibility of Pseudopotentials and Exchange–Correlation Functionals
M Maździarz - Journal of Chemical Theory and Computation, 2024 - ACS Publications
… A standard solid-state pseudopotentials (SSSP) library optimized for precision or efficiency
(25) provides combination of NC/US/PAW PPs generated by the various codes only for PBE …
(25) provides combination of NC/US/PAW PPs generated by the various codes only for PBE …
Reproducibility in density functional theory calculations of solids
… stringent requirements, because efficient codes are able to … ) and Standard Solid-State
Pseudopotentials (SSSP) libraries]. … -24 optimized norm-conserving Vanderbilt pseudopotentials (…
Pseudopotentials (SSSP) libraries]. … -24 optimized norm-conserving Vanderbilt pseudopotentials (…
Quantum ESPRESSO toward the exascale
… of machine-optimized mathematical libraries and the … accuracy of the simulation and using
pseudopotentials from two sets, either standard solid-state pseudopotentials (SSSP) efficiency …
pseudopotentials from two sets, either standard solid-state pseudopotentials (SSSP) efficiency …
Band alignment and crystal stability of Y3Al5− xGaxO12 garnets using density functional theory with hybrid functional
S Pramchu, C Supatutkul, P Srisakonsub… - Materials Today …, 2023 - Elsevier
… , for the pseudopotentials from the SSSP library while they … the PseudoDojo project for efficient
hybrid functional calculation)… it is optimized for computational efficiency and accuracy, and …
hybrid functional calculation)… it is optimized for computational efficiency and accuracy, and …
[HTML][HTML] Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
… The first step is the optimization of the 3D geometry (cell … with the SSSP efficiency
pseudopotentials’ library (version … , due to the limited accuracy of standard DFT band structures in …
pseudopotentials’ library (version … , due to the limited accuracy of standard DFT band structures in …
Screening and Discovery of Metal Compound Active Sites for Strong and Selective Adsorption of N2 in Air
… it is published to ensure accuracy of information. The authors … Standard Solid State
Pseudopotentials (SSSP) efficiency set[… pseudopotentials from multiobjective optimization …
Pseudopotentials (SSSP) efficiency set[… pseudopotentials from multiobjective optimization …