The Experts below are selected from a list of 360 Experts worldwide ranked by ideXlab platform
Andreas Dreuw - One of the best experts on this subject based on the ideXlab platform.
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the third order algebraic diagrammatic Construction Method adc 3 for the polarization propagator for closed shell molecules efficient implementation and benchmarkinga
Journal of Chemical Physics, 2014Co-Authors: Philipp H P Harbach, Michael Wormit, Andreas DreuwAbstract:The implementation of an efficient program of the algebraic diagrammatic Construction Method for the polarisation propagator in third-order perturbation theory (ADC(3)) for the computation of excited states is reported. The accuracies of ADC(2) and ADC(3) schemes have been investigated with respect to Thiel's recently established benchmark set for excitation energies and oscillator strengths. The calculation of 141 vertical excited singlet and 71 triplet states of 28 small to medium-sized organic molecules has revealed that ADC(3) exhibits mean error and standard deviation of 0.12 ± 0.28 eV for singlet states and −0.18 ± 0.16 eV for triplet states when the provided theoretical best estimates are used as benchmark. Accordingly, the ADC(2)-s and ADC(2)-x calculations revealed accuracies of 0.22 ± 0.38 eV and −0.70 ± 0.37 eV for singlets and 0.12 ± 0.16 eV and −0.55 ± 0.20 eV for triplets, respectively. For a comparison of CC3 and ADC(3), only non-CC3 benchmark values were considered, which comprise 84 singl...
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the third order algebraic diagrammatic Construction Method adc 3 for the polarization propagator for closed shell molecules efficient implementation and benchmarkinga
Journal of Chemical Physics, 2014Co-Authors: Philipp H P Harbach, Michael Wormit, Andreas DreuwAbstract:The implementation of an efficient program of the algebraic diagrammatic Construction Method for the polarisation propagator in third-order perturbation theory (ADC(3)) for the computation of excited states is reported. The accuracies of ADC(2) and ADC(3) schemes have been investigated with respect to Thiel's recently established benchmark set for excitation energies and oscillator strengths. The calculation of 141 vertical excited singlet and 71 triplet states of 28 small to medium-sized organic molecules has revealed that ADC(3) exhibits mean error and standard deviation of 0.12 ± 0.28 eV for singlet states and −0.18 ± 0.16 eV for triplet states when the provided theoretical best estimates are used as benchmark. Accordingly, the ADC(2)-s and ADC(2)-x calculations revealed accuracies of 0.22 ± 0.38 eV and −0.70 ± 0.37 eV for singlets and 0.12 ± 0.16 eV and −0.55 ± 0.20 eV for triplets, respectively. For a comparison of CC3 and ADC(3), only non-CC3 benchmark values were considered, which comprise 84 singlet states and 19 triplet states. For these singlet states CC3 exhibits an accuracy of 0.23 ± 0.21 eV and ADC(3) an accuracy of 0.08 ± 0.27 eV, and accordingly for the triplet states of 0.12 ± 0.10 eV and −0.10 ± 0.13 eV, respectively. Hence, based on the quality of the existing benchmark set it is practically not possible to judge whether ADC(3) or CC3 is more accurate, however, ADC(3) has a much larger range of applicability due to its more favourable scaling of O(N6) with system size.
Philipp H P Harbach - One of the best experts on this subject based on the ideXlab platform.
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the third order algebraic diagrammatic Construction Method adc 3 for the polarization propagator for closed shell molecules efficient implementation and benchmarkinga
Journal of Chemical Physics, 2014Co-Authors: Philipp H P Harbach, Michael Wormit, Andreas DreuwAbstract:The implementation of an efficient program of the algebraic diagrammatic Construction Method for the polarisation propagator in third-order perturbation theory (ADC(3)) for the computation of excited states is reported. The accuracies of ADC(2) and ADC(3) schemes have been investigated with respect to Thiel's recently established benchmark set for excitation energies and oscillator strengths. The calculation of 141 vertical excited singlet and 71 triplet states of 28 small to medium-sized organic molecules has revealed that ADC(3) exhibits mean error and standard deviation of 0.12 ± 0.28 eV for singlet states and −0.18 ± 0.16 eV for triplet states when the provided theoretical best estimates are used as benchmark. Accordingly, the ADC(2)-s and ADC(2)-x calculations revealed accuracies of 0.22 ± 0.38 eV and −0.70 ± 0.37 eV for singlets and 0.12 ± 0.16 eV and −0.55 ± 0.20 eV for triplets, respectively. For a comparison of CC3 and ADC(3), only non-CC3 benchmark values were considered, which comprise 84 singl...
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the third order algebraic diagrammatic Construction Method adc 3 for the polarization propagator for closed shell molecules efficient implementation and benchmarkinga
Journal of Chemical Physics, 2014Co-Authors: Philipp H P Harbach, Michael Wormit, Andreas DreuwAbstract:The implementation of an efficient program of the algebraic diagrammatic Construction Method for the polarisation propagator in third-order perturbation theory (ADC(3)) for the computation of excited states is reported. The accuracies of ADC(2) and ADC(3) schemes have been investigated with respect to Thiel's recently established benchmark set for excitation energies and oscillator strengths. The calculation of 141 vertical excited singlet and 71 triplet states of 28 small to medium-sized organic molecules has revealed that ADC(3) exhibits mean error and standard deviation of 0.12 ± 0.28 eV for singlet states and −0.18 ± 0.16 eV for triplet states when the provided theoretical best estimates are used as benchmark. Accordingly, the ADC(2)-s and ADC(2)-x calculations revealed accuracies of 0.22 ± 0.38 eV and −0.70 ± 0.37 eV for singlets and 0.12 ± 0.16 eV and −0.55 ± 0.20 eV for triplets, respectively. For a comparison of CC3 and ADC(3), only non-CC3 benchmark values were considered, which comprise 84 singlet states and 19 triplet states. For these singlet states CC3 exhibits an accuracy of 0.23 ± 0.21 eV and ADC(3) an accuracy of 0.08 ± 0.27 eV, and accordingly for the triplet states of 0.12 ± 0.10 eV and −0.10 ± 0.13 eV, respectively. Hence, based on the quality of the existing benchmark set it is practically not possible to judge whether ADC(3) or CC3 is more accurate, however, ADC(3) has a much larger range of applicability due to its more favourable scaling of O(N6) with system size.
Michael Wormit - One of the best experts on this subject based on the ideXlab platform.
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the third order algebraic diagrammatic Construction Method adc 3 for the polarization propagator for closed shell molecules efficient implementation and benchmarkinga
Journal of Chemical Physics, 2014Co-Authors: Philipp H P Harbach, Michael Wormit, Andreas DreuwAbstract:The implementation of an efficient program of the algebraic diagrammatic Construction Method for the polarisation propagator in third-order perturbation theory (ADC(3)) for the computation of excited states is reported. The accuracies of ADC(2) and ADC(3) schemes have been investigated with respect to Thiel's recently established benchmark set for excitation energies and oscillator strengths. The calculation of 141 vertical excited singlet and 71 triplet states of 28 small to medium-sized organic molecules has revealed that ADC(3) exhibits mean error and standard deviation of 0.12 ± 0.28 eV for singlet states and −0.18 ± 0.16 eV for triplet states when the provided theoretical best estimates are used as benchmark. Accordingly, the ADC(2)-s and ADC(2)-x calculations revealed accuracies of 0.22 ± 0.38 eV and −0.70 ± 0.37 eV for singlets and 0.12 ± 0.16 eV and −0.55 ± 0.20 eV for triplets, respectively. For a comparison of CC3 and ADC(3), only non-CC3 benchmark values were considered, which comprise 84 singl...
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the third order algebraic diagrammatic Construction Method adc 3 for the polarization propagator for closed shell molecules efficient implementation and benchmarkinga
Journal of Chemical Physics, 2014Co-Authors: Philipp H P Harbach, Michael Wormit, Andreas DreuwAbstract:The implementation of an efficient program of the algebraic diagrammatic Construction Method for the polarisation propagator in third-order perturbation theory (ADC(3)) for the computation of excited states is reported. The accuracies of ADC(2) and ADC(3) schemes have been investigated with respect to Thiel's recently established benchmark set for excitation energies and oscillator strengths. The calculation of 141 vertical excited singlet and 71 triplet states of 28 small to medium-sized organic molecules has revealed that ADC(3) exhibits mean error and standard deviation of 0.12 ± 0.28 eV for singlet states and −0.18 ± 0.16 eV for triplet states when the provided theoretical best estimates are used as benchmark. Accordingly, the ADC(2)-s and ADC(2)-x calculations revealed accuracies of 0.22 ± 0.38 eV and −0.70 ± 0.37 eV for singlets and 0.12 ± 0.16 eV and −0.55 ± 0.20 eV for triplets, respectively. For a comparison of CC3 and ADC(3), only non-CC3 benchmark values were considered, which comprise 84 singlet states and 19 triplet states. For these singlet states CC3 exhibits an accuracy of 0.23 ± 0.21 eV and ADC(3) an accuracy of 0.08 ± 0.27 eV, and accordingly for the triplet states of 0.12 ± 0.10 eV and −0.10 ± 0.13 eV, respectively. Hence, based on the quality of the existing benchmark set it is practically not possible to judge whether ADC(3) or CC3 is more accurate, however, ADC(3) has a much larger range of applicability due to its more favourable scaling of O(N6) with system size.
Lulu Wang - One of the best experts on this subject based on the ideXlab platform.
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multi storey container house Construction Method based on security assessment and multi storey container house
2010Co-Authors: Xiaoxiong Zha, Lulu WangAbstract:The invention relates to a multi-storey container house Construction Method based on security assessment, wherein a multi-storey container house comprises a plurality of same types of containers which are stacked to form the multi-storey container house. The multi-storey container house Construction Method comprises the following steps of: determining the type of the containers for constructing the container house, carrying out the security assessment on support pillars of the multi-storey container house, and carrying out the security assessment on the whole multi-storey container house. In the invention, after the type of the containers for constructing the container house is determined, the security assessment is carried out on the support pillars of the multi-storey container house and the whole multi-storey container house; the structure of the multi-storey container house is determined according to an assessment result; and the Construction is carried out on the multi-storey container house according to the determined structure. The invention carries out the full assessment on the security of the multi-storey container house.
Sun Ke - One of the best experts on this subject based on the ideXlab platform.
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dialog system Construction Method and device based on artificial intelligence equipment and computer readable storage medium
2017Co-Authors: Zhang Jingjing, Wang Ju, Sun KeAbstract:The invention provides a dialog system Construction Method and device based on artificial intelligence, equipment and a computer readable storage medium. According to the embodiment, a user just needs to intervene in annotation operation on a dialog sample under the condition that the user is not satisfied with recognition parameters of input information provided by a dialog system for the user, and manual participation in annotation operation on all dialog samples is not needed. In this way, operation is easy, the correct rate is high, and therefore the efficiency and reliability of dialog system Construction are improved.
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dialog understanding system Construction Method and device based on artificial intelligence equipment and computer readable storage medium
2017Co-Authors: Sun Ke, Zhao Shiqi, Yu Dianhai, Wang HaifengAbstract:The invention provides a dialog understanding system Construction Method and device based on artificial intelligence, equipment and a computer readable storage medium. According to the embodiment, training feedback information provided by a dialog service between a user and a basic dialog understanding system is acquired, adjustment processing is performed on the service state of the basic dialog understanding system according to the training feedback information to obtain the adjusted state of the basic dialog understanding system, and therefore data fusion processing can be performed according to the training feedback information and the adjusted state of the basic dialog understanding system to obtain model training data used for constructing a model dialog understanding system. In this way, manual participation in annotation operation of the training data is not needed, operation is easy, the correct rate is high, and therefore the efficiency and reliability of dialog understanding system Construction are improved.
