195 citations · 856 across the 41 of their papers we have counts for
5 papers · 1 filter
Accurate approximations of density functional theory for large systems with applications to defects in crystalline solids
Kaushik Bhattacharya, Vikram Gavini, Michael Ortiz +2
This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects…
TTDFT: A GPU accelerated Tucker tensor DFT code for large-scale Kohn-Sham DFT calculations
Chih-Chuen Lin, Vikram Gavini
We present the Tucker tensor DFT (TTDFT) code which uses a tensor-structured algorithm with graphic processing unit (GPU) acceleration for conducting ground-state DFT calculations…
A comparison of exact and model exchange-correlation potentials for molecules
Bikash Kanungo, Paul M. Zimmerman, Vikram Gavini
Accurate exchange-correlation (XC) potentials for 3-dimensional systems -- via solution of the \emph{inverse} density functional theory (DFT) problem -- are now available to test t…
LiCoO phase stability studied by machine learning-enabled scale bridging between electronic structure, statistical mechanics and phase field theories
Gregory H. Teichert, Sambit Das, Muratahan Aykol +3
LiO (TM={Ni, Co, Mn}) are promising cathodes for Li-ion batteries, whose electrochemical cycling performance is strongly governed by crystal structure and phase stability…
Spin-spin interactions in solids from mixed all-electron and pseudopotential calculations a path to screening materials for spin qubits
Krishnendu Ghosh, He Ma, Mykyta Onizhuk +2
Understanding the quantum dynamics of spin defects and their coherence properties requires accurate modeling of spin-spin interaction in solids and molecules, for example by using…