Zobrazeno 1 - 10
of 94
pro vyhledávání: '"Del Ben, Mauro"'
Multi-dimensional Fourier transforms are key mathematical building blocks that appear in a wide range of applications from materials science, physics, chemistry and even machine learning. Over the past years, a multitude of software packages targetin
Externí odkaz:
http://arxiv.org/abs/2406.05577
Autor:
Weinberg, Daniel, Hull, Olivia A., Clary, Jacob M., Sundararaman, Ravishankar, Vigil-Fowler, Derek, Del Ben, Mauro
Developing theoretical understanding of complex reactions and processes at interfaces requires using methods that go beyond semilocal density functional theory to accurately describe the interactions between solvent, reactants and substrates. Methods
Externí odkaz:
http://arxiv.org/abs/2405.20258
Autor:
Tezak, Cooper, Clary, Jacob, Gerits, Sophie, Quinton, Joshua, Rich, Benjamin, Singstock, Nicholas, Alherz, Abdulaziz, Aubry, Taylor, Clark, Struan, Hurst, Rachel, Del Ben, Mauro, Sutton, Christopher, Sundararaman, Ravishankar, Musgrave, Charles, Vigil-Fowler, Derek
We present BEAST DB, an open-source database comprised of ab initio electrochemical data computed using grand-canonical density functional theory in implicit solvent at consistent calculation parameters. The database contains over 20,000 surface calc
Externí odkaz:
http://arxiv.org/abs/2405.20239
Autor:
Dieguez, Adrian Perez, Choi, Min, Okyay, Mahmut, Del Ben, Mauro, Wong, Bryan M., Ibrahim, Khaled Z.
Tuning searches are pivotal in High-Performance Computing (HPC), addressing complex optimization challenges in computational applications. The complexity arises not only from finely tuning parameters within routines but also potential interdependenci
Externí odkaz:
http://arxiv.org/abs/2403.08131
Publikováno v:
J. Chem. Theory Comput., 19, 22, 7989-7997 (2024)
We present a new velocity-gauge real-time, time-dependent density functional tight-binding (VG-rtTDDFTB) implementation in the open-source DFTB+ software package (https://dftbplus.org) for probing electronic excitations in large, condensed matter sys
Externí odkaz:
http://arxiv.org/abs/2308.09782
Autor:
Kühne, Thomas D., Iannuzzi, Marcella, Del Ben, Mauro, Rybkin, Vladimir V., Seewald, Patrick, Stein, Frederick, Laino, Teodoro, Khaliullin, Rustam Z., Schütt, Ole, Schiffmann, Florian, Golze, Dorothea, Wilhelm, Jan, Chulkov, Sergey, Bani-Hashemian, Mohammad Hossein, Weber, Valéry, Borstnik, Urban, Taillefumier, Mathieu, Jakobovits, Alice Shoshana, Lazzaro, Alfio, Pabst, Hans, Müller, Tiziano, Schade, Robert, Guidon, Manuel, Andermatt, Samuel, Holmberg, Nico, Schenter, Gregory K., Hehn, Anna, Bussy, Augustin, Belleflamme, Fabian, Tabacchi, Gloria, Glöß, Andreas, Lass, Michael, Bethune, Iain, Mundy, Christopher J., Plessl, Christian, Watkins, Matt, VandeVondele, Joost, Krack, Matthias, Hutter, Jürg
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling electronic
Externí odkaz:
http://arxiv.org/abs/2003.03868
Autor:
Rangel, Tonatiuh, Del Ben, Mauro, Varsano, Daniele, Antonius, Gabriel, Bruneval, Fabien, da Jornada, Felipe H., van Setten, Michiel J., Orhan, Okan K., O'Regan, David D., Canning, Andrew, Ferretti, Andrea, Marini, Andrea, Rignanese, Gian-Marco, Deslippe, Jack, Louie, Steven G., Neaton, Jeffrey B.
Publikováno v:
Comput. Phys. Commun. 255, 107242 (2020)
Ab initio many-body perturbation theory within the $GW$ approximation is a Green's function formalism widely used in the calculation of quasiparticle excitation energies of solids. In what has become an increasingly standard approach, Kohn-Sham eigen
Externí odkaz:
http://arxiv.org/abs/1903.06865
Akademický článek
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Publikováno v:
Journal of Applied Physics; 8/28/2023, Vol. 134 Issue 8, p1-8, 8p
Autor:
Rangel, Tonatiuh, Del Ben, Mauro, Varsano, Daniele, Antonius, Gabriel, Bruneval, Fabien, da Jornada, Felipe H., van Setten, Michiel J., Orhan, Okan K., O’Regan, David D., Canning, Andrew, Ferretti, Andrea, Marini, Andrea, Rignanese, Gian-Marco, Deslippe, Jack, Louie, Steven G., Neaton, Jeffrey B.
Publikováno v:
In Computer Physics Communications October 2020 255