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 ...
Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, Műegyetem rkp. 3, H-1111 Budapest, Hungary HUN-REN-BME Computation Driven Research Group, Department ...
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1 Department of Food Science and Human Nutrition, College of Agriculture and Food, Qassim University, Buraydah, Saudi Arabia 2 Special Food and Nutrition Department, Food Technology Research Institute ...
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 ...
Jacksonville State University (Jax State) has partnered with EOS North America’s Additive Minds applied engineering group to expand its additive manufacturing (AM) curriculum through the Additive ...
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