Search Results - "Thornton, W. Scott"

Combining Pseudopotential and All Electron Density Functional Theory for the Efficient Calculation of Core Spectra Using a Multiresolution Approach by Ratcliff, Laura E, Thornton, W. Scott, Mayagoitia, Álvaro Vázquez, Romero, Nichols A

“…Broadly speaking, the calculation of core spectra such as electron energy loss spectra (EELS) at the level of density functional theory (DFT) usually relies on…”
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Combining Pseudopotential and All Electron Density Functional Theory for the Efficient Calculation of Core Spectra using a Multiresolution Approach by Ratcliff, Laura E, Thornton, W. Scott, Mayagoitia, Álvaro Vázquez, Romero, Nichols A

“…Broadly speaking, the calculation of core spectra such as electron energy loss spectra (EELS) at the level of density functional theory (DFT) usually relies…”
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Real-space quasi-relativistic quantum chemistry by Anderson, Joel, Harrison, Robert J., Sundahl, Bryan, Thornton, W. Scott, Beylkin, Gregory

“…[Display omitted] •Real-space representations of Douglas-Kroll operators are constructed.•The operators are written as expansion of Gaussian functions.•The…”
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MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation by Harrison, Robert J, Beylkin, Gregory, Bischoff, Florian A, Calvin, Justus A, Fann, George I, Fosso-Tande, Jacob, Galindo, Diego, Hammond, Jeff R, Hartman-Baker, Rebecca, Hill, Judith C, Jia, Jun, Kottmann, Jakob S, Ou, M-J. Yvonne, Ratcliff, Laura E, Reuter, Matthew G, Richie-Halford, Adam C, Romero, Nichols A, Sekino, Hideo, Shelton, William A, Sundahl, Bryan E, Thornton, W. Scott, Valeev, Edward F, Vázquez-Mayagoitia, Álvaro, Vence, Nicholas, Yokoi, Yukina

“…SIAM SISC 38, S123-S142 (2016) MADNESS (multiresolution adaptive numerical environment for scientific simulation) is a high-level software environment for…”
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