Bulletin of the American Physical Society
APS March Meeting 2018
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session E02: Developments of DFT from Quantum to Statistical Mechanics (III)
8:00 AM–11:00 AM,
Tuesday, March 6, 2018
LACC Room: 150B
Sponsoring Units: DCP DCOMP
Chair: Michael Payne, Univ of Cambridge
Abstract: E02.00006 : Joint Density-Functional Theory*
9:24 AM–10:00 AM
(Argonne National Laboratory)
(Materials Science and Engineering, Rensselaer Polytechnic Institute)
Juan Mendez Valderrama
(University of Los Andes)
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.
*JDFT primarily under DOE/DE-SC0001086, and also NSF/GE-0654193. Active-matter under ARO/W911NF-16-1-0433.
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