The National Institute of Standards and Technology (NIST) has developed Density Functional Tight Binding (DFTB) methods that provide accurate molecular structure and energy calculations at reduced computational cost. These methods enable the study of large molecular systems, such as proteins and nanoparticles, in realistic chemical environments.
Current quantum chemistry techniques struggle to handle large molecular systems due to their exponential computational demands. However, DFTB methods offer a scalable and efficient alternative, allowing researchers to investigate complex chemical problems using available resources.
The successful implementation of DFTB methods on parallel computing architectures will enable the study of previously intractable chemical systems. This advancement will aid in interpreting experimental data, optimizing molecules for specific properties, and advancing research in various scientific fields.
Source: https://www.nist.gov/programs-projects/density-functional-tight-binding-methods
Keywords: Tight binding methods, Density Functional Tight Binding, quantum chemistry
