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KohnSham time-dependent density functional theory with TammDancoff approximation on massively parallel GPUs
Nature
We report a high-performance multi graphics processing unit (GPU) implementation of the KohnSham time-dependent density functional theory (TDDFT) within the...
Pirms 18 mēnešiem
Harold "Bernie" Dobson Obituary 2021
Newcomer Toledo
Harold Bernie B. Dobson, age 78, resident of Ottawa Lake, Michigan, passed away and went to be with the Lord, on Friday, December 3, 2021, at Fresenius...
Pirms 36 mēnešiem
Obituaries
Schmidt & Bartelt Funeral & Cremation Services
Patricia Knuth (nee Grimmer) passed away peacefully on Wednesday, May 21, 2020 at the age of 89 of congestive heart failure.
Pirms 54 mēnešiem
Rapidly predicting KohnSham total energy using data-centric AI
Nature
Predicting material properties by solving the Kohn-Sham (KS) equation, which is the basis of modern computational approaches to electronic...
Pirms 27 mēnešiem
Linear Jacobi-Legendre expansion of the charge density for machine learning-accelerated electronic structure calculations | npj Computational Materials
Nature
KohnSham density functional theory (KS-DFT) is a powerful method to obtain key materials' properties, but the iterative solution of the KS...
Pirms 18 mēnešiem
Informing geometric deep learning with electronic interactions to accelerate quantum chemistry
PNAS
Predicting electronic energies, densities, and related chemical properties can facilitate the discovery of novel catalysts, medicines, and battery materials...
Pirms 28 mēnešiem
Application of two-component neural network for exchange-correlation functional interpolation
Nature
Density functional theory (DFT) is one of the primary approaches to solving the many-body Schrodinger equation. The essential part of the...
Pirms 27 mēnešiem
John Grimmer Obituary & Funeral | Racine, WI
Maresh-Meredith & Acklam Funeral Home
John James Grimmer, 76, passed away peacefully at his home on Tuesday, July 31, 2012. John was born in Cincinnati, Ohio on April 23, 1936.
Pirms 148 mēnešiem
Large-scale distributed linear algebra with tensor processing units
PNAS
We demonstrate that Google TPUs, novel computer chips optimized for artificial intelligence, can also efficiently perform scientific computation at massive...
Pirms 28 mēnešiem
Inverse Hamiltonian design by automatic differentiation - Communications Physics
Nature
An ultimate goal of materials science is to deliver materials with desired properties at will. Solving the inverse problem to obtain an...
Pirms 21 mēneša