Publications (32)
Polarizable atomic multipoles for learning long-range electrostatics
Dongjin Kim, Daniel S. King, Yoonjae Park +4
Long-range electrostatics and polarization remain central obstacles to extending machine learning interatomic potentials (MLIPs) to ionic, polar, and interfacial systems. Here, we…
High temperature ion-thermal behavior from average-atom calculations
Damian C. Swift, Mandy Bethkenhagen, Alfredo A. Correa +5
Atom-in-jellium calculations of the Einstein frequency were used to calculate the mean displacement of an ion over a wide range of compression and temperature. Expressed as a fract…
Mass-radius relationships for exoplanets
Damian Swift, Jon Eggert, Damien Hicks +6
For planets other than Earth, interpretation of the composition and structure depends largely on comparing the mass and radius with the composition expected given their distance fr…
High pressure melt dynamics in shock-compressed titanium
Saransh Singh, Reetam Paul, Nikhil Rampal +22
We study the high-pressure melting behavior of titanium using laser-driven shock compression with in situ femtosecond x-ray diffraction and molecular-dynamics simulations based on…
Properties of carbon up to 10 million kelvin from Kohn-Sham density functional theory molecular dynamics
Mandy Bethkenhagen, Abhiraj Sharma, Phanish Suryanarayana +3
Accurately modeling dense plasmas over wide ranging conditions of pressure and temperature is a grand challenge critically important to our understanding of stellar and planetary p…
Real-space formulation of the stress tensor for density functional theory: application to high temperature calculations
Abhiraj Sharma, Sebastien Hamel, Mandy Bethkenhagen +2
We present an accurate and efficient real-space formulation of the Hellmann-Feynman stress tensor for Kohn-Sham density functional theory (DFT). While applicable a…