Joint Density-Functional Theory
Invited
Abstract
Quantum processes in liquid environments impact broad areas from biophysics to geophysics to electrochemical physics. While density-functional theory (DFT) has enabled efficient ab initio calculations profoundly impacting the study of condensed-matter phenomena, realistic description of such phenomena in liquid environments remains a challenge.
Joint density-functional theory (JDFT) addresses this challenge by leveraging the DFT approach not only for the quantum mechanics of electrons, but also simultaneously for the statistical mechanics of the surrounding liquid. The result is a powerful tool that simulateneously predicts accurate electronic structure, free energies, and the surrounding atomic-scale liquid structure, all at a fraction of the cost of methods of comparable detail and accuracy.
We will describe the underlying theorems, the developments which were necessary to make the approach practical and reliable (new realistic functionals for molecular solvents, an accurate universal coupling functional), and a number of recent applications. Time permitting, we will also present a novel application of DFT to active condensed matter: the behavior of human and animal crowds.
Joint density-functional theory (JDFT) addresses this challenge by leveraging the DFT approach not only for the quantum mechanics of electrons, but also simultaneously for the statistical mechanics of the surrounding liquid. The result is a powerful tool that simulateneously predicts accurate electronic structure, free energies, and the surrounding atomic-scale liquid structure, all at a fraction of the cost of methods of comparable detail and accuracy.
We will describe the underlying theorems, the developments which were necessary to make the approach practical and reliable (new realistic functionals for molecular solvents, an accurate universal coupling functional), and a number of recent applications. Time permitting, we will also present a novel application of DFT to active condensed matter: the behavior of human and animal crowds.
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Presenters
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Tomas Arias
Physics, Cornell University, Cornell University, Cornell Univ
Authors
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Tomas Arias
Physics, Cornell University, Cornell University, Cornell Univ
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Kendra Letchworth-Weaver
Argonne National Lab, Argonne National Laboratory
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Ravishankar Sundararaman
Department of Materials Science and Engineering, Rensselaer Polytechnic Institute (RPI), Materials Science and Engineering, Rensselaer Polytechnic Institute
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Juan Mendez Valderrama
Physics, University of Los Andes, University of Los Andes
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Yunus Kinkhabwala
Applied Physics, Cornell University, Cornell Univ
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Itai Cohen
Laboratory of Atomic and Solid State Physics, Cornell University, Physics, Cornell University, Cornell University, Department of Physics, Cornell University, Cornell Univ