Zobrazeno 1 - 10
of 16
pro vyhledávání: '"Phani Motamarri"'
Publikováno v:
npj Computational Materials, Vol 7, Iss 1, Pp 1-9 (2021)
Abstract We present a tensor-structured algorithm for efficient large-scale density functional theory (DFT) calculations by constructing a Tucker tensor basis that is adapted to the Kohn–Sham Hamiltonian and localized in real-space. The proposed ap
Externí odkaz:
https://doaj.org/article/1d1eb2237d6040f5bdc9802bc4be6a54
We present DFT-FE 1.0, building on DFT-FE 0.6 [Comput. Phys. Commun. 246, 106853 (2020)], to conduct fast and accurate large-scale density functional theory (DFT) calculations (reaching ~ $100,000$ electrons) on both many-core CPU and hybrid CPU-GPU
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::12de233e3ac071276bdfcf0d5e42360d
Autor:
Haichao Huang, Joseph Sperling, Savvas Polydorides, Alexander Kotlyar, Linda A. Zotti, Spiros S. Skourtis, Georgia Polycarpou, Roman Zhuravel, Phani Motamarri, Juan Carlos Cuevas, Dvir Rotem, Liat Katrivas, Vikram Gavini, Danny Porath
Publikováno v:
Nature Nanotechnology. 15:836-840
Understanding charge transport in DNA molecules is a long-standing problem of fundamental importance across disciplines1,2. It is also of great technological interest due to DNA’s ability to form versatile and complex programmable structures. Charg
Publikováno v:
npj Computational Materials, Vol 7, Iss 1, Pp 1-9 (2021)
We present a tensor-structured algorithm for efficient large-scale density functional theory (DFT) calculations by constructing a Tucker tensor basis that is adapted to the Kohn–Sham Hamiltonian and localized in real-space. The proposed approach us
Autor:
Brian Puchala, A. D. Murphy, Larry K. Aagesen, Jason Luce, Katsuyo Thornton, Zhe Chen, Liang Qi, T. D. Berman, Zhenlin Wang, K. Sagiyama, Emmanuelle A. Marquis, Anirudh Raju Natarajan, Shardul S. Panwar, Vikram Gavini, T. Weymouth, Shiva Rudraraju, Zhihua Huang, W. B. Andrews, Chaoming Yang, H. V. Jagadish, Gregory H. Teichert, David Montiel, J. W. Jones, John C. Thomas, Vicente Araullo-Peters, Krishna Garikipati, Veera Sundararaghavan, Samantha Daly, Sriram Ganesan, A. Githens, Margaret Hedstrom, Phani Motamarri, J. F. Adams, G. Tarcea, John E. Allison, A. Van der Ven, Amit Misra, Stephen DeWitt, Sambit Das, Ellen L.S. Solomon
Publikováno v:
JOM. 70:2298-2314
The Center for Predictive Integrated Structural Materials Science (PRISMS Center) is creating a unique framework for accelerated predictive materials science and rapid insertion of the latest scientific knowledge into next-generation ICME tools. Ther
Publikováno v:
SC
Accurate large-scale first principles calculations based on density functional theory (DFT) in metallic systems are prohibitively expensive due to the asymptotic cubic scaling computational complexity with number of electrons. Using algorithmic advan
Publikováno v:
Journal of Computational Physics
A real-space non-periodic computational framework is developed for Kohn-Sham density functional theory (DFT). The electronic structure calculation framework is based on the finite element method (FEM) where the underlying basis is chosen as non-unifo
Autor:
Vikram Gavini, Phani Motamarri
We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of a materia
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::60f2827a0b9614f84add7cbd039fe67a
Publikováno v:
Physical Review B. 93
In this work, we propose a systematic way of computing a low-rank globally adapted localized Tucker-tensor basis for solving the Kohn-Sham density functional theory (DFT) problem. In every iteration of the self-consistent field procedure of the Kohn-
We present a spectrum-splitting approach to conduct all-electron Kohn-Sham density functional theory (DFT) calculations by employing Fermi-operator expansion of the Kohn-Sham Hamiltonian. The proposed approach splits the subspace containing the occup
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e0617307527d1242959b5cd151d794fa