Zobrazeno 1 - 10
of 163
pro vyhledávání: '"Pask, John"'
We present a framework for computing the shock Hugoniot using on-the-fly machine learned force field (MLFF) molecular dynamics simulations. In particular, we employ an MLFF model based on the kernel method and Bayesian linear regression to compute th
Externí odkaz:
http://arxiv.org/abs/2407.15290
We present a spectral scheme for atomic structure calculations in pseudopotential Kohn-Sham density functional theory. In particular, after applying an exponential transformation of the radial coordinates, we employ global polynomial interpolation on
Externí odkaz:
http://arxiv.org/abs/2406.00534
We develop a framework for on-the-fly machine learned force field (MLFF) molecular dynamics (MD) simulations of warm dense matter (WDM). In particular, we employ an MLFF scheme based on the kernel method and Bayesian linear regression, with the train
Externí odkaz:
http://arxiv.org/abs/2402.13450
We present a $\Delta$-machine learning model for obtaining Kohn-Sham accuracy from orbital-free density functional theory (DFT) calculations. In particular, we employ a machine learned force field (MLFF) scheme based on the kernel method to capture t
Externí odkaz:
http://arxiv.org/abs/2310.06598
We study the accuracy of Kohn-Sham density functional theory (DFT) for warm- and hot-dense matter (WDM and HDM). Specifically, considering a wide range of systems, we perform accurate ab initio molecular dynamics simulations with temperature-independ
Externí odkaz:
http://arxiv.org/abs/2308.08132
Autor:
Čertík, Ondřej, Pask, John E., Fernando, Isuru, Goswami, Rohit, Sukumar, N., Collins, Lee A., Manzini, Gianmarco, Vackář, Jiří
We introduce \texttt{featom}, an open source code that implements a high-order finite element solver for the radial Schr\"odinger, Dirac, and Kohn-Sham equations. The formulation accommodates various mesh types, such as uniform or exponential, and th
Externí odkaz:
http://arxiv.org/abs/2307.05856
We introduce a general, variational scheme applied to Kohn-Sham density functional theory that allows for partitioning of the ground-state density matrix into distinct spectral domains, each of which spanned by an independent diagonal representation
Externí odkaz:
http://arxiv.org/abs/2305.08762
Autor:
Zhang, Boqin, Jing, Xin, Xu, Qimen, Kumar, Shashikant, Sharma, Abhiraj, Erlandson, Lucas, Sahoo, Sushree Jagriti, Chow, Edmond, Medford, Andrew J., Pask, John E., Suryanarayana, Phanish
SPARC is an accurate, efficient, and scalable real-space electronic structure code for performing ab initio Kohn-Sham density functional theory calculations. Version 2.0.0 of the software provides increased efficiency, and includes spin-orbit couplin
Externí odkaz:
http://arxiv.org/abs/2305.07679
Autor:
Sharma, Abhiraj, Metere, Alfredo, Suryanarayana, Phanish, Erlandson, Lucas, Chow, Edmond, Pask, John E.
We present a GPU-accelerated version of the real-space SPARC electronic structure code for performing Kohn-Sham density functional theory calculations within the local density and generalized gradient approximations. In particular, we develop a modul
Externí odkaz:
http://arxiv.org/abs/2302.09708
Publikováno v:
J. Chem. Phys. 158, 214112 (2023)
We investigate the source of error in the Thomas-Fermi-von Weizs\"acker (TFW) density functional relative to Kohn-Sham density functional theory (DFT). In particular, through numerical studies on a range of materials, for a variety of crystal structu
Externí odkaz:
http://arxiv.org/abs/2302.05376