201 citations · 860 across the 19 of their papers we have counts for
19 papers
A High Throughput Virtual Screening Approach for Identifying Thermally Activated Delayed Fluorescence-Based Emitters
Kritam Thapa, Jennifer I. Jones, Laura E. Ratcliff
Thermally activated delayed fluorescence (TADF) offers the promise of highly efficient organic light emitting diodes (OLEDs), without the heavy metals requirement of the previous g…
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…
Exploring Metastable States in UO using Hybrid Functionals and Dynamical Mean Field Theory
Laura E. Ratcliff, Luigi Genovese, Hyowon Park +2
A detailed exploration of the -atomic orbital occupancy space for UO is performed using a first principles approach based on density functional theory (DFT), employing a ful…
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…