Zobrazeno 1 - 10
of 211
pro vyhledávání: '"Pérez, Danny"'
Breaking the mold: overcoming the time constraints of molecular dynamics on general-purpose hardware
Autor:
Perez, Danny, Thompson, Aidan, Moore, Stan, Oppelstrup, Tomas, Sharapov, Ilya, Santos, Kylee, Sharifian, Amirali, Kalchev, Delyan Z., Schreiber, Robert, Pakin, Scott, Leon, Edgar A., Laros III, James H., James, Michael, Rajamanickam, Sivasankaran
The evolution of molecular dynamics (MD) simulations has been intimately linked to that of computing hardware. For decades following the creation of MD, simulations have improved with computing power along the three principal dimensions of accuracy,
Externí odkaz:
http://arxiv.org/abs/2411.10532
Autor:
Alvi, Sk Md Ahnaf Akif, Janssen, Jan, Khatamsaz, Danial, Perez, Danny, Allaire, Douglas, Arroyave, Raymundo
Bayesian optimization (BO) is a powerful and data-efficient method for iterative materials discovery and design, particularly valuable when prior knowledge is limited, underlying functional relationships are complex or unknown, and the cost of queryi
Externí odkaz:
http://arxiv.org/abs/2410.04314
Radiation back-fluxes, generated from neutron-material interactions in fusion power reactors, can dramatically impact the plasma dynamics, e.g., by seeding runaway electrons during disruptions via Compton scattering of background electrons by wall-em
Externí odkaz:
http://arxiv.org/abs/2409.16614
Autor:
Talapatra, Anjana Anu, Pandey, Anup, Wilson, Matthew S., Li, Ying Wai, Pilania, Ghanshyam, Uberuaga, Blas Pedro, Perez, Danny
The slow microstructural evolution of materials often plays a key role in determining material properties. When the unit steps of the evolution process are slow, direct simulation approaches such as molecular dynamics become prohibitive and Kinetic M
Externí odkaz:
http://arxiv.org/abs/2409.12284
In contrast to their empirical counterparts, machine-learning interatomic potentials (MLIAPs) promise to deliver near-quantum accuracy over broad regions of configuration space. However, due to their generic functional forms and extreme flexibility,
Externí odkaz:
http://arxiv.org/abs/2407.10361
The accumulation of gas atoms in tungsten is a topic of long-standing interest to the plasma-facing materials community due the metal's use as a divertor material in some tokamak fusion reactors. The nucleation and growth of He/H gas bubbles (along w
Externí odkaz:
http://arxiv.org/abs/2407.06080
Autor:
Santos, Kylee, Moore, Stan, Oppelstrup, Tomas, Sharifian, Amirali, Sharapov, Ilya, Thompson, Aidan, Kalchev, Delyan Z, Perez, Danny, Schreiber, Robert, Pakin, Scott, Leon, Edgar A, Laros III, James H, James, Michael, Rajamanickam, Sivasankaran
Publikováno v:
SC '24: Proceedings of the International Conference for High Performance Computing, Networking, Storage, and Analysis, 2024, Article No. 8
Molecular dynamics (MD) simulations have transformed our understanding of the nanoscale, driving breakthroughs in materials science, computational chemistry, and several other fields, including biophysics and drug design. Even on exascale supercomput
Externí odkaz:
http://arxiv.org/abs/2405.07898
Data-Driven Modeling of Dislocation Mobility from Atomistics using Physics-Informed Machine Learning
Autor:
Tian, Yifeng, Bagchi, Soumendu, Myhill, Liam, Po, Giacomo, Martinez, Enrique, Lin, Yen Ting, Mathew, Nithin, Perez, Danny
Dislocation mobility, which dictates the response of dislocations to an applied stress, is a fundamental property of crystalline materials that governs the evolution of plastic deformation. Traditional approaches for deriving mobility laws rely on ph
Externí odkaz:
http://arxiv.org/abs/2403.14015
Autor:
Swinburne, Thomas D, Perez, Danny
Bayesian regression determines model parameters by minimizing the expected loss, an upper bound to the true generalization error. However, the loss ignores misspecification, where models are imperfect. Parameter uncertainties from Bayesian regression
Externí odkaz:
http://arxiv.org/abs/2402.01810
Autor:
Bagchi, Soumendu, Perez, Danny
The kinetics of dislocation reactions, such as dislocation multiplication, controls the plastic deformation in crystals beyond their elastic limit, therefore critical mechanisms in a number of applications in materials science. We present a series of
Externí odkaz:
http://arxiv.org/abs/2402.00810