Sparse tensor based nuclear gradients for periodic Hartree–Fock and low-scaling correlated wave function methods in the CP2K software package: A massively parallel and GPU accelerated implementation

Autor: Augustin Bussy, Ole Schütt, Jürg Hutter

Publikováno v: The Journal of Chemical Physics. 158

The development of novel double-hybrid density functionals offers new levels of accuracy and is leading to fresh insights into the fundamental properties of matter. Hartree–Fock exact exchange and correlated wave function methods, such as second-or

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::70b42f7f4f290fa281c789937b7030a4
https://doi.org/10.1063/5.0144493

Machine Learning Adaptive Basis Sets for Efficient Large Scale Density Functional Theory Simulation

Autor: Joost VandeVondele, Ole Schütt

Publikováno v: Journal of Chemical Theory and Computation, 14 (8)
Journal of Chemical Theory and Computation

It is chemically intuitive that an optimal atom centered basis set must adapt to its atomic environment, for example by polarizing toward nearby atoms. Adaptive basis sets of small size can be significantly more accurate than traditional atom centere

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6fdea3fad793d3442ac89ac61c94e64c
https://hdl.handle.net/20.500.11850/284326

GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory

Autor: Ole Schütt, Peter Messmer, Joost VandeVondele, Jürg Hutter

Publikováno v: Electronic Structure Calculations on Graphics Processing Units

∗To whom correspondence should be addressed †Nanoscale Simulations, Department of Materials, ETH Zurich, Wolfgang-Pauli-Str. 27, CH-8093 Zurich, Switzerland ‡NVIDIA Switzerland, Technoparkstr 1, CH-8005 Zurich ¶NVIDIA Co-design lab for hybrid

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f39d1871d752a967d2a9de295389c0db
https://doi.org/10.1002/9781118670712.ch8

The atomic simulation environment—a Python library for working with atoms

Autor: Esben L. Kolsbjerg, Thomas Olsen, Ivano E. Castelli, Andrew A. Peterson, Carsten Rostgaard, Joseph Kubal, Jesper Friis, Lasse B. Vilhelmsen, Mikkel Strange, Peter Bjerre Jensen, Jakob Blomqvist, Zhenhua Zeng, Ask Hjorth Larsen, Tristan Maxson, John R. Kitchin, Bjørk Hammer, Marcin Dulak, Kristen Kaasbjerg, Jakob Schiøtz, Michael N. Groves, Rune Christensen, Cory Hargus, Ole Schütt, James R. Kermode, Kristian Sommer Thygesen, Jens Jørgen Mortensen, Michael Walter, Jon Bergmann Maronsson, Tejs Vegge, Steen Lysgaard, Paul C. Jennings, Eric D. Hermes, Karsten Wedel Jacobsen, Lars Pastewka

Publikováno v: Hjorth Larsen, A, JØrgen Mortensen, J, Blomqvist, J, Castelli, I E, Christensen, R, Dułak, M, Friis, J, Groves, M N, Hammer, B, Hargus, C, Hermes, E D, Jennings, P C, Bjerre Jensen, P, Kermode, J, Kitchin, J R, Leonhard Kolsbjerg, E, Kubal, J, Kaasbjerg, K, Lysgaard, S, Bergmann Maronsson, J, Maxson, T, Olsen, T, Pastewka, L, Peterson, A, Rostgaard, C, Schiøtz, J, Schütt, O, Strange, M, Thygesen, K S, Vegge, T, Vilhelmsen, L, Walter, M, Zeng, Z & Jacobsen, K W 2017, ' The atomic simulation environment-A Python library for working with atoms ', Journal of Physics Condensed Matter, vol. 29, no. 27, 273002 . https://doi.org/10.1088/1361-648X/aa680e
29:273002
Journal of Physics: Condensed Matter
Hjorth Larsen, A, Mortensen, J J, Blomqvist, J, Castelli, I E, Christensen, R, Dulak, M, Friis, J D, Groves, M N, Hammer, B, Hargus, C, Hermes, E D, Jennings, P C, Jensen, P B, Kermode, J, Kitchin, J R, Kolsbjerg, E L, Kubal, J, Kaasbjerg, K, Lysgaard, S, Maronsson, J B, Maxson, T, Olsen, T, Pastewka, L, Peterson, A T, Rostgaard, C, Schiotz, J, Schutt, O, Strange, M, Thygesen, K S, Vegge, T, Vilhelmsen, L, Walter, M, Zeng, Z & Jacobsen, K W 2017, ' The atomic simulation environment-a Python library for working with atoms ', Journal of Physics: Condensed Matter, vol. 29, no. 27, 273002 . https://doi.org/10.1088/1361-648X/aa680e
Larsen, A H, Mortensen, J J, Blomqvist, J, Castelli, I E, Christensen, R, Dulak, M, Friis, J, Groves, M, Hammer, B, Hargus, C, Hermes, E, C. Jennings, P, Jensen, P B, Kermode, J, Kitchin, J, Kolsbjerg, E, Kubal, J, Kaasbjerg, K, Lysgaard, S, Maronsson, J B, Maxson, T, Olsen, T, Pastewka, L, Peterson, A, Rostgaard, C, Schiøtz, J, Schütt, O, Strange, M, Thygesen, K S, Vegge, T, Vilhelmsen, L, Walter, M, Zeng, Z & Jacobsen, K W 2017, ' The Atomic Simulation Environment-A Python library for working with atoms ', Journal of Physics Condensed Matter, vol. 29, 273002 . https://doi.org/10.1088/1361-648X/aa680e

The Atomic Simulation Environment (ASE) is a software package written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simula- tions. In ASE, tasks are fully scripted in Python. The powerful syntax of P

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::46c0ac859c5925a8a1c7d000054ffd5b
https://doi.org/10.1088/1361-648x/aa680e

Image-Based Lunar Surface Reconstruction

Autor: Anita Sellent, Stephan Wenger, Ole Schütt, Marcus Magnor

Publikováno v: Lecture Notes in Computer Science ISBN: 9783642037979
DAGM-Symposium

For the creation of a realistic 3 meter-sized relief globe of the Moon, a detailed height map of the entire lunar surface is required. Available height measurements of the Moon's surface are too coarse by a factor of 15 for this purpose. The only pub

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::88fce0f17bbcfd1dd6a7d0ecf59780c8
https://doi.org/10.1007/978-3-642-03798-6_39