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Scalable Heterogeneous Execution of a Coupled-Cluster Model with Perturbative Triples
SC20: International Conference for High Performance Computing, Networking, Storage and Analysis, 2020The CCSD(T) coupled-cluster model with perturbative triples is considered a gold standard for computational modeling of the correlated behavior of electrons in molecular systems. A fundamental constraint is the relatively small global-memory capacity in GPUs compared to the main-memory capacity on host nodes, necessitating relatively smaller tile sizes
Jinsung Kim +5 more
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The Journal of Chemical Physics, 2012
Internally contracted multireference coupled cluster (ic-MRCC) methods with perturbative treatment of triple excitations are formulated based on Dyall's definition of a zeroth-order Hamiltonian. The iterative models ic-MRCCSDT-1, ic-MRCC3, and their variants ic-MRCCSD(T), ic-MRCC(3) which determine the energy correction from triples by a non-iterative ...
Matthias, Hanauer, Andreas, Köhn
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Internally contracted multireference coupled cluster (ic-MRCC) methods with perturbative treatment of triple excitations are formulated based on Dyall's definition of a zeroth-order Hamiltonian. The iterative models ic-MRCCSDT-1, ic-MRCC3, and their variants ic-MRCCSD(T), ic-MRCC(3) which determine the energy correction from triples by a non-iterative ...
Matthias, Hanauer, Andreas, Köhn
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Triple-Mode Cavity Perturbation Method for the Characterization of Anisotropic Media
2008 38th European Microwave Conference, 2008This paper presents a novel triple mode cavity perturbation method for the characterization of the permittivity and dielectric loss tensor of general biaxial anisotropic media. At first the basic theory of the cavity perturbation method is introduced. Then, an enhanced extraction procedure will be developed which leads to a set of equations for every ...
Alexander Gaebler +3 more
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The Journal of Chemical Physics, 2010
An accurate description of dispersion interactions is required for reliable theoretical studies of many noncovalent complexes. This can be obtained with the wave function-based formulation of symmetry-adapted perturbation theory (SAPT) provided that the contribution of triple excitations to dispersion is included. Unfortunately, this triples dispersion
Edward G, Hohenstein, C David, Sherrill
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An accurate description of dispersion interactions is required for reliable theoretical studies of many noncovalent complexes. This can be obtained with the wave function-based formulation of symmetry-adapted perturbation theory (SAPT) provided that the contribution of triple excitations to dispersion is included. Unfortunately, this triples dispersion
Edward G, Hohenstein, C David, Sherrill
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The Journal of Chemical Physics, 2006
The reduced multireference coupled-cluster method with singles and doubles (RMR CCSD) that employs multireference configuration interaction wave function as an external source for a small subset of approximate connected triples and quadruples, is perturbatively corrected for the remaining triples along the same lines as in the standard CCSD(T) method ...
Xiangzhu, Li, Josef, Paldus
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The reduced multireference coupled-cluster method with singles and doubles (RMR CCSD) that employs multireference configuration interaction wave function as an external source for a small subset of approximate connected triples and quadruples, is perturbatively corrected for the remaining triples along the same lines as in the standard CCSD(T) method ...
Xiangzhu, Li, Josef, Paldus
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Contractive perturbations in JB*-triples
Journal of the London Mathematical Society, 2012Francisco J. Fernández-Polo +2 more
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Perturbation theory for the triple-well anharmonic oscillator
Physical Review A, 1990, Damburg, , Propin, , Ryabykh
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Approaching Coupled Cluster Theory with Perturbative Triples using SYCL
International Workshop on OpenCL, 2021Abhishek Bagusetty +5 more
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2023
Coupled-cluster theory (CC) is valued for giving access to highly accurate andsystematically improvable solutions for the electronic Schrödinger equation. The mostused variant is the coupled-cluster with singles, doubles and perturbative triples(CCSD(T)).
Köhn, Andreas +2 more
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Coupled-cluster theory (CC) is valued for giving access to highly accurate andsystematically improvable solutions for the electronic Schrödinger equation. The mostused variant is the coupled-cluster with singles, doubles and perturbative triples(CCSD(T)).
Köhn, Andreas +2 more
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USP7 inhibition perturbs proteostasis and tumorigenesis in triple negative breast cancer
ABSTRACTThe deubiquitinase USP7 is a critical regulator of tumorigenesis, known for stabilizing the MDM2-p53 pathway. Emerging evidence highlights USP7’s p53-independent roles in proliferation and tumorigenesis. Triple negative breast cancers frequently inactivate p53 and this disease subtype remains difficult to treat and in need of new therapeutic ...Ahhyun Kim +11 more
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