1 citations · 1 across the 4 of their papers we have counts for
4 papers
CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response
Jan Wilhelm, Anna-Sophia Hehn, Hossam Elgabarty +39
One of the distinguishing aspects of CP2K is its seamless integration of diverse structural and transition-state optimization techniques with advanced sampling approaches including…
Carbon Nitride Monolayer Nanosheets: Astrochemical Insights into the Fate of Interstellar Hydrogen
Dubois David, Guichard Pierre, Pasquier Remi
Ubiquitously found in the Universe, atomic hydrogen represents up to 70% of the neutral gas composition of the Milky Way. As an adatom, hydrogen can physisorb or chemisorb onto int…
Gaussian basis sets for all-electron excited-state calculations of large molecules
Rémi Pasquier, Maximilian Graml, Jan Wilhelm
We introduce a family of all-electron Gaussian basis sets, augmented MOLOPT, optimized for excited-state calculations on large molecules. We generate these basis sets by augmenting…
Efficient band structure calculations using Gaussian basis functions and application to atomically thin transition-metal dichalcogenides
Rémi Pasquier, María Camarasa-Gómez, Anna-Sophia Hehn +2
We present a space-time algorithm for periodic systems in a Gaussian basis including spin-orbit coupling. We employ lattice summation to compute the irreducible density respon…