74 citations · 202 across the 11 of their papers we have counts for
11 papers
Band Structure Modulation of ZrO2 Nanoparticles for Control of CO Adsorption Properties: A Combined Density Functional Theory - Density Functional Tight Binding Study
Kexin Chen, William Dawson, Aulia Sukma Hutama +4
We present a combined density functional theory (DFT) and density functional tight binding (DFTB) study of zirconia (ZrO2) nanoparticles of experimentally relevant sizes of several…
A Scalable Diagonalization Framework for Tensor-Product Bitstring Selected Configuration Interaction
Enhua Xu, William Dawson, Himadri Pathak +1
Selected configuration interaction (SCI) methods are effective for treating strongly correlated electronic systems, yet their scalability has long been limited by implementations t…
Reducing Numerical Precision Requirements in Quantum Chemistry Calculations
William Dawson, Katsuhisa Ozaki, Jens Domke +1
The abundant demand for deep learning compute resources has created a renaissance in low precision hardware. Going forward, it will be essential for simulation software to run on t…
Exploratory Data Science on Supercomputers for Quantum Mechanical Calculations
William Dawson, Louis Beal, Laura E. Ratcliff +3
Literate programming - the bringing together of program code and natural language narratives - has become a ubiquitous approach in the realm of data science. This methodology is ap…
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…
Roadmap on Electronic Structure Codes in the Exascale Era
Vikram Gavini, Stefano Baroni, Volker Blum +38
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state…
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…
Positivity Preserving Density Matrix Minimization at Finite Temperatures via Square Root
Jacob M. Leamer, William Dawson, Denys I. Bondar
We present a Wave Operator Minimization (WOM) method for calculating the Fermi-Dirac density matrix for electronic structure problems at finite temperature while preserving physica…
ELSI -- An Open Infrastructure for Electronic Structure Solvers
Victor Wen-zhe Yu, Carmen Campos, William Dawson +16
Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal bas…
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…