Zobrazeno 1 - 10
of 59
pro vyhledávání: '"Motamarri, Phani"'
Autor:
Kodali, Nikhil, Motamarri, Phani
We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach builds on the open-source DFT-FE comp
Externí odkaz:
http://arxiv.org/abs/2410.02754
In this work, we present a computationally efficient methodology that utilizes a local real-space formulation of the projector augmented wave (PAW) method discretized with a finite-element (FE) basis to enable accurate and large-scale electronic stru
Externí odkaz:
http://arxiv.org/abs/2408.00504
Autor:
Khadatkar, Sameer, Motamarri, Phani
Quantum mechanical calculations for material modelling using Kohn-Sham density functional theory (DFT) involve the solution of a nonlinear eigenvalue problem for $N$ smallest eigenvector-eigenvalue pairs with $N$ proportional to the number of electro
Externí odkaz:
http://arxiv.org/abs/2301.04642
Autor:
Gavini, Vikram, Baroni, Stefano, Blum, Volker, Bowler, David R., Buccheri, Alexander, Chelikowsky, James R., Das, Sambit, Dawson, William, Delugas, Pietro, Dogan, Mehmet, Draxl, Claudia, Galli, Giulia, Genovese, Luigi, Giannozzi, Paolo, Giantomassi, Matteo, Gonze, Xavier, Govoni, Marco, Gulans, Andris, Gygi, François, Herbert, John M., Kokott, Sebastian, Kühne, Thomas D., Liou, Kai-Hsin, Miyazaki, Tsuyoshi, Motamarri, Phani, Nakata, Ayako, Pask, John E., Plessl, Christian, Ratcliff, Laura E., Richard, Ryan M., Rossi, Mariana, Schade, Robert, Scheffler, Matthias, Schütt, Ole, Suryanarayana, Phanish, Torrent, Marc, Truflandier, Lionel, Windus, Theresa L., Xu, Qimen, Yu, Victor W. -Z., Perez, Danny
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials scien
Externí odkaz:
http://arxiv.org/abs/2209.12747
Recent hardware-aware matrix-free algorithms for higher-order finite-element (FE) discretized matrix-vector multiplications reduce floating point operations and data access costs compared to traditional sparse matrix approaches. This work proposes ef
Externí odkaz:
http://arxiv.org/abs/2208.07129
Autor:
Ramakrishnan, Kartick, Nori, Sai Krishna Kishore, Lee, Seung-Cheol, Das, Gour P, Bhattacharjee, Satadeep, Motamarri, Phani
We present an efficient and scalable computational approach for conducting projected population analysis from real-space finite-element (FE) based Kohn-Sham density functional theory calculations (DFT-FE). This work provides an important direction to
Externí odkaz:
http://arxiv.org/abs/2205.14836
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:
http://arxiv.org/abs/2203.07820
Publikováno v:
In Journal of Parallel and Distributed Computing October 2024 192
We present a tensor-structured algorithm for efficient large-scale DFT calculations by constructing a Tucker tensor basis that is adapted to the Kohn-Sham Hamiltonian and localized in real-space. The proposed approach uses an additive separable appro
Externí odkaz:
http://arxiv.org/abs/2011.11917
Autor:
Motamarri, Phani, Das, Sambit, Rudraraju, Shiva, Ghosh, Krishnendu, Davydov, Denis, Gavini, Vikram
We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for large-scale ab-initio calculations (reaching $\sim 100,000$ electrons) using Kohn-Sham density functional theory (DFT). DFT-FE is based on a local real-space va
Externí odkaz:
http://arxiv.org/abs/1903.10959