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[2018-01-09] A Grid-based Mean-field QM/MM Method: Density Functional Theory in Classical Explicit Solvents


Title: A Grid-based Mean-field QM/MM Method: Density Functional Theory in Classical Explicit Solvents

Speaker: Dr. Hyung-Kyu Lim, Korea Advanced Institute of Science and Technology, Republic of Korea
Date/Time: 9:30-12:00 AM, Jan. 9 (Tues.)         

Location: Room 202, Lujiaxi Building


Among various models that incorporate solvation effects into first-principles based electronic structure theory, such as density functional theory (DFT), the average solvent electrostatic potential/molecular dynamics (ASEP/MD) method is particularly advantageous. This method explicitly includes the nature of complicated solvent structures that is absent in implicit solvation methods, while retaining computational cost that is less significant than that with conventional QM/MM approaches including full dynamics of solute and solvent molecules. Herein, we present a real-space rectangular grid-based method to implement the mean-field QM/MM idea of ASEP/MD to plane-wave DFT, which is named as “DFT in classical explicit solvents”, or DFT-CES. By employing a three dimensional real-space grid as a communication medium, we can treat the electrostatic interactions between the DFT solute and the ASEP sampled from MD simulations, in a seamless and straightforward manner. Based on the successful implementation of ASEP/MD, which includes the full atomistic details of the solvent structure in plane-wave DFT, we expect its widespread application in the exploration of materials where the solvent structure changes significantly at the solute-solvent interface. For example, applying our DFT-CES methodology to investigate heterogeneous catalysts could be of great interest since the reliability of implicit solvation models on this heterogeneous interface has not been fully addressed yet. Therefore, we anticipate that the increased applicability of periodic DFT with ASEP/MD can provide an efficient and accurate route to study various interesting problems occurring at solid-liquid interfaces.