Abstract
The computational design of functional materials relies heavily on large-scale atomistic simulations. Such simulations are often problematic for conventional classical force fields, which require tedious and time-consuming parameterization of interaction parameters. The problem can be solved using a quantum mechanically derived force field (QMDFF)—a system-specific force field derived directly from the first-principles calculations. We present a computational approach for atomistic simulations of complex molecular systems, which include the treatment of chemical reactions with the empirical valence bond approach. The accuracy of the QMDFF is verified by comparison with the experimental properties of liquid solvents. We illustrate the capabilities of our methodology to simulate functional materials in several case studies: chemical degradation of material in organic light-emitting diode (OLED), polymer chain packing, material morphology of organometallic photoresists. The presented methodology is fast, accurate, and highly automated, which allows its application in diverse areas of materials science.
Highlights
Many problems in computational chemistry and materials science require large-scale simulations at atomic resolution
The vast majority of organometallic complexes or fused heteroaromatic moieties, which are common in organic electronic devices such as solar cells, diodes, and transistors cannot be simulated by means of classical molecular dynamics (MD) without laborious and time-consuming development of interaction parameters for force fields (FFs)
A complete guide to the quantum mechanically derived force field (QMDFF) potential energy terms, intrinsic parameters, and empirical fitting strategy can be found in ref
Summary
Many problems in computational chemistry and materials science require large-scale simulations at atomic resolution. State-of-the-art classical force fields (FFs) allow to study the structure and dynamics of systems that include billions of atoms[1]. Such studies, can be applied only to the relatively narrow range of chemical compounds for which FF parameterizations exist. The study of functional materials usually implies structure or energy calculations and the modeling of charge and energy transfer processes that involve molecules in ionic or excited states. Such exotic objects are currently beyond the scope of any predefined empirical potentials. A way to combine strong points of both classical and ab initio approaches is required
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