-
Notifications
You must be signed in to change notification settings - Fork 61
Publications
J. S. Kottmann, P. Schleich, T. Tamayo-Mendoza, A. Aspuru-Guzik. "Reducing Qubit Requirements while Maintaining Numerical Precision for the Variational Quantum Eigensolver: A Basis-Set-Free Approach". J. Phys. Chem. Lett. 2021, 12
(https://doi.org/10.1021/acs.jpclett.0c03410)
arxiv: (https://arxiv.org/abs/2008.02819)
J. S. Kottmann, F. A. Bischoff, E. F. Valeev. "Direct determination of optimal pair-natural orbitals in a real-space representation: The second-order Moller–Plesset energy". The Journal of Chemical Physics 152.7 (2020)
(https://doi.org/10.1063/1.5141880)
F. A. Bischoff. "Structure of the H 3 molecule in a strong homogeneous magnetic field as computed by the Hartree-Fock method using multiresolution analysis". Physical Review A 101.5 (2020): 053413.
(https://doi.org/10.1103/PhysRevA.101.053413)
J. Anderson, R. J. Harrison, H. Sekino, B. Sundahl, G. Beylkin, G. I. Fann, S. R. Jensen, I. Sagert,
"On derivatives of smooth functions represented in multiwavelet bases". J. Comp. Phys. X, (2019)
(https://doi.org/10.1016/j.jcpx.2019.100033)
F. A. Bischoff, "Computing accurate molecular properties in real space using multiresolution analysis"
(https://doi.org/10.1016/bs.aiq.2019.04.003)
J. S. Kottmann, F. A. Bischoff,
“Coupled-Cluster in Real Space II: CC2 Excited States Using Multiresolution Analysis,” J. Chem. Theory Comput., 13, 5956 (2017).
(https://doi.org/10.1021/acs.jctc.7b00694)
J. S. Kottmann, F. A. Bischoff,
“Coupled-Cluster in Real Space I: CC2 Ground State Energies Using Multiresolution Analysis,” J. Chem. Theory Comput., 13, 5945 (2017).
(https://doi.org/10.1021/acs.jctc.7b00695)
R. J. Harrison, G. Beylkin, F. A. Bischoff, J. A. Calvin, G. I. Fann, J. Fosso-Tande, D. Galindo, J. R. Hammond, R. Hartman-Baker, J. C. Hill, J. Jia, J. S. Kottmann, M.-J. Yvonne Ou, J. Pei, L. E. Ratcliff, M. G. Reuter, A. C. Richie-Halford, N. A. Romero, H. Sekino, W. A. Shelton, B. E. Sundahl, W. S. Thornton, E. F. Valeev, Á. Vázquez-Mayagoitia, N. Vence, T. Yanai, and Y. Yokoi, “MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation,” Siam J. Sci. Comput., 38, S123 (2016). (https://doi.org/10.1137/15M1026171)
J. S. Kottmann, S. Höfener, and F. A. Bischoff, "Numerically accurate linear response-properties in the configuration-interaction singles (CIS) approximation." [Phys. Chem. Chem. Phys., doi:10.1039/c5cp00345h, (2015)] (http://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/C5CP00345H)
F. A. Bischoff, "Regularizing the molecular potential in electronic structure calculations. I. SCF methods." [J. Chem. Phys. 141, 184105 (2014)] (http://scitation.aip.org/content/aip/journal/jcp/141/18/10.1063/1.4901021)
F. A. Bischoff, "Regularizing the molecular potential in electronic structure calculations. II. Many-body methods." [J. Chem. Phys. 141, 184106 (2014)] (http://scitation.aip.org/content/aip/journal/jcp/141/18/10.1063/1.4901022)
J. Fosso-Tande, R. J. Harrison. "Implicit Solvation Models in a Multiresolution Multiwavelet Basis". Chem. Phys. 561-562, pp. 179-184.
F. A. Bischoff and E. F. Valeev, "Computing molecular correlation energies with guaranteed precision." [J. Chem. Phys. 139, 114106 (2013)] (http://link.aip.org/link/JCPSA6/v139/i11/p114106/s1&Agg=doi)
F. A. Bischoff, R. J. Harrison, and E. F. Valeev, "Computing many-body wave functions with guaranteed precision. First-order Møller-Plesset wave function for the ground state of helium atom." [J. Chem. Phys. 137, 104103 (2012).] (http://link.aip.org/link/JCPSA6/v137/i10/p104103/s1&Agg=doi).
-G. Beylkin, G. Fann, R. J. Harrison, C. Kurcz, L. Monzon. "Multiresolution Representation of Operators with Boundary Conditions on Simple Domains". Appl. Comput. Harmon. Anal. 33, pp. 109-139.
-M. G. Reuter, M. A. Ratner, T. Seideman. "Laser Alignment as a Route to Ultrafast Control of Electron Transport through Junctions". Phys. Rev. A 86, no. 013426.
-N. Vence, R. Harrison, P. Krstic. "Attosecond Electron Dynamics: A Multiresolution Approach". Phys. Rev. A 85, no. 033403.
-M. G. Reuter, J. C. Hill, R. J. Harrison. "Solving PDEs in Irregular Geometries with Multiresolution Methods I: Embedded Dirichlet Boundary Conditions". Comput. Phys. Commun. 183, pp. 1-7.
J. Jia, R. Harrison, G. Fann. "Fast transform from an adaptive multi-wavelet representation to a partial Fourier representation". J. Comput. Phys. 229, pp. 5870-5878.
G. I. Fann, J. Pei, R. J. Harrison, J. Jia, J. Hill, M. Ou, W. Nazarewicz, W. A. Shelton, N. Schunck. "Fast Multiresolution Methods for Density Functional Theory in Nuclear Physics". J. Phys.: Conf. Series 180, no. 012080.
G. Beylkin, R. Cramer, G. Fann, R. J. Harrison. "Multiresolution Separated Representations of Singular and Weakly Singular Operators". Appl. Comput. Harmon. Anal. 23, pp. 235-253.
-R. J. Harrison, G. I. Fann, T. Yanai, Z. Gan, G. Beylkin. "Multiresolution Quantum Chemistry: Basic Theory and Initial Applications". J. Chem. Phys. 121, pp. 11587-11598.
-T. Yanai, G. I. Fann, Z. Gan, R. J. Harrison, G. Beylkin. "Multiresolution Quantum Chemistry in Multiwavelet Bases: Hartree–Fock Exchange". J. Chem. Phys. 121, pp. 6680-6686.
-T. Yanai, G. I. Fann, Z. Gan, R. J. Harrison, G. Beylkin. "Multiresolution Quantum Chemistry in Multiwavelet Bases: Analytic Derivatives for Hartree–Fock and Density Functional Theory". J. Chem. Phys. 121, pp. 2286-2876.
-B. Alpert, G. Beylkin, D. Gines, L. Vozovoi. "Adaptive Solution of Partial Differential Equations in Multiwavelet Bases". J. Comput. Phys. 182, pp. 149-190.