# Development of Novel Density Functionals for Thermochemical Kinetics

Source: [Development of Novel Density Functionals for Thermochemical Kinetics](<https://www.sota2.com/research/paper/68fa1fc27a2b558e2932c098>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2025-10-23T19:29:15.064Z

Authors: A. Daniel Boese, Jan M. L. Martin

Published: 2004-05-31T19:53:52.000Z

## Abstract

A new density functional theory (DFT) exchange-correlation functional for the exploration of reaction mechanisms is proposed. This new functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for transition state barriers but, unlike previous attempts at such a functional, this improved accuracy does not come at the expense of equilibrium properties. This makes it a general-purpose functional whose domain of applicability has been extended to transition states, rather than a specialized functional for kinetics. The improvement in BMK rests on the inclusion of the kinetic energy density together with a large value of the exact exchange mixing coefficient. For this functional, the kinetic energy density appears to correct \`back' the excess exact exchange mixing for ground-state properties, possibly simulating variable exchange.

## Recorded benchmark results

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## Original sources and implementation

[Original paper](<https://arxiv.org/abs/physics/0405158>)

[PDF](<https://arxiv.org/pdf/physics/0405158.pdf>)