Advanced Research Computing
Whether routine or state-of-the-art, many simulations today are performed using highly-specialized software optimized to run as efficiently as possible on high-performance computing platforms. One of the objectives of the research in the group is to advance scientific computing by making our newly developed simulation techniques available to the broad scientific community as modules to the Q-Chem (molecular quantum chemistry) and CP2K (materials modeling) software packages. These packages are developed and maintained collectively by multiple research groups around the world and used for modeling of gas-phase molecules and condensed phase systems, respectively, by tens of thousands of researchers in academia and industry, facilitating the development of new technologies in chemistry, physics and materials science beyond the scope of our research program.
The compact-orbital module of the CP2K package, which Dr. Khaliullin started developing as a postdoctoral researcher in 2012, now includes all new methods developed in our group and by our collaborators. Several methods contained in this module are unique to CP2K and cannot be found in any other software yet, including energy decomposition analysis for condensed-phase systems, dynamical energy decomposition, as well as their versions that can describe metallic systems. It should be mentioned that many applied research projects in the group have been carried out using our own CP2K code, although we also use standard CP2K modules where appropriate.
Dr. Khaliullin implemented the ALMO energy decomposition analysis (ALMO EDA) module of Q-Chem based on the theory he developed during his PhD research with Prof. Martin Head-Gordon. This module, now greatly extended and improved by multiple researchers to include electron-correlation methods, EDA for bonded interactions and excited states, is used widely by chemists to understand electronic structure origins of chemical reactivity and improve various chemical reactions.
CP2K: An electronic structure and molecular dynamics software package. I. Quickstep: Efficient and accurate electronic structure calculations
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular,…
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program…
Advances in methods and algorithms in a modern quantum chemistry program package
Advances in theory and algorithms for electronic structure calculations must be incorporated into program packages to enable them to become…