699 citations · 778 across the 10 of their papers we have counts for
10 papers
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…
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…
Stereo-specific internally entangled roaming mechanism in the reaction of unstable B5 cluster with H
Takehiro Yonehara, Takahito Nakajima, Hikaru Kobayashi +2
A new type of, called stereo-specific entangled, roaming mechanism is presented in the reaction of structurally unstable B5 cluster with the hydrogen atom, by using the direct ab i…
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…
Required number of states increases only moderately with the problem size for antisymmetrized geminal powers
Wataru Uemura, Takahito Nakajima
We propose an algorithm to obtain the ground-state energy of a many-electron system using the variational wave function of a linear combination of antisymmetrized geminal powers. W…
Antisymmetrized Geminal Powers with Larger Chemical Basis Sets
Wataru Uemura, Takahito Nakajima
In previous research, we tested the wave function format of a linear combination of several antisymmetrized geminal power states. A numerical problem in the geminal matrices was no…
Electron dynamics method using a locally projected group diabatic Fock matrix for molecules and aggregates
Takehiro Yonehara, Takahito Nakajima
We propose a method using reduced size of Hilbert space to describe an electron dynamics in molecule and aggregate based on our previous theoretical scheme [ T. Yonehara and T. Nak…
A quantum dynamics method for excited electrons in molecular aggregate system using a group diabatic Fock matrix
Takehiro Yonehara, Takahito Nakajima
We introduce a practical calculation scheme for the description of excited electron dynamics in molecular aggregated systems within a locally group diabatic Fock representation. Th…
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…