This is the first comprehensive evaluation of the Moderate Resolution Imaging Spectroradiometer (MODIS)-derived near-surface air temperature, which has been used widely in a series of large-scale models varying in various disciplines ranging from climatology, hydrology to ecology. Four retrieval methods: the highest available pressure in the atmospheric profile product, interpolation by the adiabatic lapse rate, interpolation by the hypsometric equation and the combination with land surface temperature, were developed in the past, but only with validation in regional scale. All of these are evaluated in this paper against 2168 hourly meteorological recordings with an elevation span of over 5000 m in China. Results show that the method of the highest available pressure exhibits a serious underestimation, especially in areas of high elevation, such as the Tibetan Plateau. Interpolation by the hypsometric equation can only fix the underestimation to a very small extent, while interpolation by the adiabatic lapse rate can achieve a relatively good performance. In addition to the elevation influence, substantially variable estimates occur with the parabola-like distribution in low elevation areas, which implies the influence of cloud in Southern China. The combination of the underestimation from interpolation by the adiabatic lapse rate and overestimation in land surface temperature can eliminate the disturbance of both elevation and cloud, resulting in the best performance with r = 0.94, bias = -0.83°C and root-mean-square-error = 4.18°C.
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http://dx.doi.org/10.1016/j.scitotenv.2021.149535 | DOI Listing |
J Chem Phys
September 2024
Institute for Theoretical and Computational Chemistry, Faculty of Mathematics and Natural Sciences, Heinrich Heine University Düsseldorf, Universitätsstraße 1, 40225 Düsseldorf, Germany.
For the computation of vibrationally resolved electronic spectra, various approaches can be employed. Adiabatic approaches simulate vibronic transitions using harmonic potentials of the initial and final states, while vertical approaches extrapolate the final state potential from the gradients and Hessian at the Franck-Condon point, avoiding a full exploration of the potential energy surface of the final state. Our implementation of the vertical Hessian (VH) method has been validated with a benchmark set of four small molecules, each presenting unique challenges, such as complex topologies, problematic low-frequency vibrations, or significant geometrical changes upon electronic excitation.
View Article and Find Full Text PDFJ Chem Phys
December 2023
Institute for Microelectronics and Microsystems (CNR-IMM), Via Monteroni, Campus Unisalento, 73100 Lecce, Italy.
The adiabatic connection interaction strength interpolation (ISI)-like method provides a high-level expression for the correlation energy, being, in principle, exact not only in the weak-interaction limit, where it recovers the second-order Görling-Levy perturbation term, but also in the strong-interaction limit that is described by the strictly correlated electron approach. In this work, we construct a genISI functional made accurate for the uniform electron gas, a solid-state physics paradigm that is a very difficult test for ISI-like correlation functionals. We assess the genISI functional for various jellium spheres with the number of electrons Z ≤ 912 and for the non-relativistic noble atoms with Z ≤ 290.
View Article and Find Full Text PDFJ Phys Chem A
October 2023
School of Physical Sciences, National Institute of Science Education and Research, HBNI, Bhubaneswar 752050, India.
The incorporation of a strong-interaction regime within the approximate semilocal exchange-correlation functionals still remains a very challenging task for density functional theory. One of the promising attempts in this direction is the recently proposed adiabatic connection semilocal correlation (ACSC) approach [Constantin, L. A.
View Article and Find Full Text PDFJ Phys Chem Lett
September 2023
Department of Chemistry, Faculty of Science and Medicine, Université de Fribourg/Universität Freiburg, Chemin du Musée 9, CH-1700 Fribourg, Switzerland.
Noncovalent interactions (NCIs) play a crucial role in biology, chemistry, material science, and everything in between. To improve pure quantum-chemical simulations of NCIs, we propose a methodology for constructing approximate correlation energies by combining an interpolation along the Møller-Plesset adiabatic connection (MP AC) with a regularization and spin-scaling strategy applied to MP2 correlation energies. This combination yields κ-SPL2, which exhibits superior accuracy for NCIs compared to any of the individual strategies.
View Article and Find Full Text PDFJ Chem Theory Comput
September 2023
Department of Chemistry and Biochemistry, University of California Merced, 5200 North Lake Rd., Merced, California 95343, United States.
In recent years, adiabatic connection (AC) interpolations developed within density functional theory (DFT) have been found to provide good performances in the calculation of interaction energies when used with Hartree-Fock (HF) ingredients. The physical and mathematical reasons for such unanticipated performance have been clarified, to some extent, by studying the strong-interaction limit of the Møller-Plesset (MP) AC. In this work, we calculate both the MP and the DFT AC integrand for the asymmetric Hubbard dimer, which allows for a systematic investigation of different correlation regimes by varying two simple parameters in the Hamiltonian: the external potential, Δ, and the interaction strength, .
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