156 citations · 1k across the 39 of their papers we have counts for
42 papers
PySEQM 2.0: Accelerated Semiempirical Excited State Calculations on Graphical Processing Units
Vishikh Athavale, Nikita Fedik, William Colglazier +3
We report the implementation of electronic excited states for semi-empirical quantum chemical methods at the configuration interaction singles (CIS) and time-dependent Hartree-Fock…
Shadow Molecular Dynamics for a Charge-Potential Equilibration Model
Robert Stanton, Cagri Mehmet Kaymak, Anders M. N. Niklasson
We introduce a shadow molecular dynamics (MD) approach based on the Atom-Condensed Kohn-Sham second-order (ACKS2) charge-potential equilibration model. In contrast to regular flexi…
Susceptibility Formulation of Density Matrix Perturbation Theory
Anders M. N. Niklasson, Adela Habib, Joshua Finkelstein +1
Density matrix perturbation theory based on recursive Fermi-operator expansions provides a computationally efficient framework for time-independent response calculations in quantum…
Efficient Mixed-Precision Matrix Factorization of the Inverse Overlap Matrix in Electronic Structure Calculations with AI-Hardware and GPUs
Adela Habib, Joshua Finkelstein, Anders M. N. Niklasson
In recent years, a new kind of accelerated hardware has gained popularity in the Artificial Intelligence (AI) and Machine Learning (ML) communities which enables extremely high-per…
Matrix Diagonalization as a Board Game: Teaching an Eigensolver the Fastest Path to Solution
Phil Romero, Manish Bhattarai, Christian F. A. Negre +2
Matrix diagonalization is at the cornerstone of numerous fields of scientific computing. Diagonalizing a matrix to solve an eigenvalue problem requires a sequential path of iterati…
Extended Lagrangian Born-Oppenheimer Molecular Dynamics with DFT+U
Yu Zhang, Marc J. Cawkwell, Christian F. A. Negre +2
Extended Lagrangian Born-Oppenheimer molecular dynamics (XL-BOMD) [Phys. Rev. Lett. vol. 100, 123004 (2008)] is combined with Kohn-Sham density functional theory (DFT) using a DFT+…