Zobrazeno 1 - 5
of 5
pro vyhledávání: '"W. Scott Thornton"'
Publikováno v:
The Journal of Physical Chemistry A. 123:4465-4474
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 one of two approaches: conceptually more complex but computationally efficient projector a
Publikováno v:
Computational and Theoretical Chemistry. 1175:112711
We present for the first time real-space, arbitrarily-accurate representations of the operators required for up to second-order Douglas-Kroll-Hess (DKH), a model for constructing quasi-relativistic electronic Hamiltonians. The approach can be extende
Autor:
Nicholas Vence, Takeshi Yanai, Jakob S. Kottmann, Jun Jia, M-J. Yvonne Ou, Nichols A. Romero, Álvaro Vázquez-Mayagoitia, Diego Galindo, Robert W. Harrison, Gregory Beylkin, Edward F. Valeev, George I. Fann, Junchen Pei, Yukina Yokoi, Bryan Sundahl, Justus A. Calvin, Jeff R. Hammond, Hideo Sekino, Judith Hill, Matthew G. Reuter, Jacob Fosso-Tande, Laura E. Ratcliff, William A. Shelton, Florian A. Bischoff, W. Scott Thornton, Rebecca Hartman-Baker, Adam Richie-Halford
Publikováno v:
SIAM Journal on Scientific Computing, vol 38, iss 5
Harrison, RJ; Beylkin, G; Bischoff, FA; Calvin, JA; Fann, GI; Fosso-Tande, J; et al.(2016). MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation. SIAM Journal on Scientific Computing, 38(5), S123-S142. doi: 10.1137/15M1026171. Lawrence Berkeley National Laboratory: Retrieved from: http://www.escholarship.org/uc/item/9hz8w8tw
Harrison, RJ; Beylkin, G; Bischoff, FA; Calvin, JA; Fann, GI; Fosso-Tande, J; et al.(2016). MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation. SIAM Journal on Scientific Computing, 38(5), S123-S142. doi: 10.1137/15M1026171. Lawrence Berkeley National Laboratory: Retrieved from: http://www.escholarship.org/uc/item/9hz8w8tw
MADNESS (multiresolution adaptive numerical environment for scientific simulation) is a high-level software environment for solving integral and differential equations in many dimensions that uses adaptive and fast harmonic analysis methods with guar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a29778dc31f827cc21e4f8ce6b088fc0
Multiresolution analysis (MRA) is a general-purpose numerical framework to solve integral and partial differential equations that has proven to be especially successful in applications in physics and chemistry. MRA allows construction of an orthonorm
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ee8b9114d120603c4328bcf2baac9638
https://doi.org/10.1016/b978-0-444-63378-1.00001-x
https://doi.org/10.1016/b978-0-444-63378-1.00001-x
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