358 citations · 2.5k across the 53 of their papers we have counts for
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Complexity Reduction in Density Functional Theory: Locality in Space and Energy
William Dawson, Eisuke Kawashima, Laura E. Ratcliff +3
We present recent developments of the NTChem program for performing large scale hybrid Density Functional Theory calculations on the supercomputer Fugaku. We combine these developm…
Probing Disorder in 2CzPN using Core and Valence States
Nathalie K. Fernando, Martina Stella, William Dawson +4
Molecules which exhibit thermally activated delayed fluorescence (TADF) show great promise for use in efficient, environmentally-friendly OLEDs, and thus the design of new TADF emi…
Transition-Based Constrained DFT for the Robust and Reliable Treatment of Excitations in Supramolecular Systems
Martina Stella, Kritam Thapa, Luigi Genovese +1
Despite the variety of available computational approaches, state-of-the-art methods for calculating excitation energies such as time-dependent density functional theory (TDDFT), ar…
Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding
William Dawson, Stephan Mohr, Laura E. Ratcliff +2
With the development of low order scaling methods for performing Kohn-Sham Density Functional Theory, it is now possible to perform fully quantum mechanical calculations of systems…
Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library
Stephan Mohr, William Dawson, Michael Wagner +3
We present CheSS, the "Chebyshev Sparse Solvers" library, which has been designed to solve typical problems arising in large-scale electronic structure calculations using localized…
Complexity Reduction in Large Quantum Systems: Reliable Electrostatic Embedding for Multiscale Approaches via Optimized Minimal Basis Functions
Stephan Mohr, Michel Masella, Laura E. Ratcliff +1
Given a partition of a large system into an active quantum mechanical (QM) region and its environment, we present a simple way of embedding the QM region into an effective electros…