Abstract: Linear-response time-dependent Density Functional Theory (LR-TDDFT) is a widely used method for accurately predicting the excited-state properties of physical systems. Previous works have ...
We describe a procedure to calculate charge transport properties across a nanosystem. This scheme is based on a Green's Function formalism to treat a non-equilibrium problem, coupled to the Density ...
Otto Schott Institute of Materials Research, Friedrich Schiller University Jena, Löbdergraben 32, 07743 Jena, Germany Department of Chemical Engineering, Indian Institute of Science, Bengaluru, ...
Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to ...
Introduction: Plant functional groups (PFGs) and plant density are two important characteristics of plant community dynamics; however, the main and interactive effects of PFGs and plant density on ...
Scientists use quantum many-body data and machine learning to boost density functional theory accuracy for chemistry and materials science. (Nanowerk News) A new trick for modeling molecules with ...
Abstract: Density functional theory (DFT) forms the foundation for computing the electronic structure of many-electron systems through the Kohn-Sham (KS) equations, with electron density $\mathbf ...
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