31 citations · 84 across the 10 of their papers we have counts for
10 papers
Data Version Management and Machine-Actionable Reproducibility for HPC
Andreas Knüpfer, Timothy J. Callow
We present a solution for research data version control and machine-actionable reproducibility of data processing for High Performance Computing (HPC) environments and the SLURM ba…
Materials Learning Algorithms (MALA): Scalable Machine Learning for Electronic Structure Calculations in Large-Scale Atomistic Simulations
Attila Cangi, Lenz Fiedler, Bartosz Brzoza +11
We present the Materials Learning Algorithms (MALA) package, a scalable machine learning framework designed to accelerate density functional theory (DFT) calculations suitable for…
Physics-enhanced neural networks for equation-of-state calculations
Timothy J. Callow, Jan Nikl, Eli Kraisler +1
Rapid access to accurate equation-of-state (EOS) data is crucial in the warm-dense matter regime, as it is employed in various applications, such as providing input for hydrodynami…
atoMEC: An open-source average-atom Python code
Timothy J. Callow, Daniel Kotik, Eli Kraisler +1
Average-atom models are an important tool in studying matter under extreme conditions, such as those conditions experienced in planetary cores, brown and white dwarfs, and during i…
Improved calculations of mean ionization states with an average-atom model
Timothy J. Callow, Eli Kraisler, Attila Cangi
The mean ionization state (MIS) is a critical property in dense plasma and warm dense matter research, for example as an input to hydrodynamics simulations and Monte-Carlo simulati…
Density functionals with spin-density accuracy for open shells
Timothy Callow, Benjamin Pearce, Nikitas Gidopoulos
Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because it…
First-principles derivation and properties of density-functional average-atom models
Timothy J. Callow, Stephanie B. Hansen, Eli Kraisler +1
Finite-temperature Kohn--Sham density-functional theory (KS-DFT) is a widely-used method in warm dense matter (WDM) simulations and diagnostics. Unfortunately, full KS-DFT-molecula…
Improving the exchange and correlation potential in density functional approximations through constraints
Timothy J. Callow, Benjamin J. Pearce, Tom Pitts +3
We review and expand on our work to impose constraints on the effective Kohn Sham (KS) potential of local and semi-local density functional approximations. In this work, we relax a…
Density-inversion method for the Kohn-Sham potential: role of the screening density
Timothy J. Callow, Nektarios N. Lathiotakis, Nikitas I. Gidopoulos
We present a method to invert a given density and find the Kohn-Sham (KS) potential in Density Functional Theory (DFT) which shares that density. Our method employs the concept of…
Optimal power series expansions of the Kohn-Sham potential
Timothy J. Callow, Nikitas I. Gidopoulos
A fundamental weakness of density functional theory (DFT) is the difficulty in making systematic improvements to approximations for the exchange and correlation functionals. In thi…