Goerigk group publish landmark paper on Density Functional Theory

In one of the largest studies ever published on the topic, Dr Lars Goerigk and his group have developed guidelines for the Density Functional Theory (DFT) methodology, which enables chemists and physicists to study chemical systems computationally.

Used by thousands of scientists worldwide, the DFT methodology presents varied challenges that often make its correct application questionable. For instance, hundreds of variations of DFT exist that all differ in reliability, which can be confusing to users.

In collaboration with the Grimme group in Bonn, Germany, Dr Goerigk and his group presented a novel database for the evaluation of a method's accuracy, which they used to give clear recommendations to the method user and to eliminate popular misconceptions in this field.

The reported findings, which required nearly two million CPU hours on high-performance computing clusters over three years, are expected to influence the way scientists carry out computational DFT studies in the future. The article was published on the front cover of the Physical Chemistry Chemical Physics journal.