Research Interests
Electronic Structure Methods For Excited States
Electronic Structure Methods For Excited States
We develop different quantum chemical methods for studying excited states that range from semiempirical HF to highly accurate ab-initio coupled cluster and multireference methods. Modeling excited states is particularly complicated as most excited states are inherently multiconfigurational in nature. Different types of excited states (valence, Rydberg, charge transfer, core excitation etc), each has its own challenges. An excited state method needs to be not only accurate for all types of excited states but also computationally efficient enough to model a large number of states in medium and large chemical systems. Modern scientific research requires us to find a balance between accuracy and computational cost for different modeling problems. In our group, we analyze the strengths and weaknesses of existing quantum chemical methods for excited states. We develop new methods based on those analyses.
We develop different quantum chemical methods for studying excited states that range from semiempirical HF to highly accurate ab-initio coupled cluster and multireference methods. Modeling excited states is particularly complicated as most excited states are inherently multiconfigurational in nature. Different types of excited states (valence, Rydberg, charge transfer, core excitation etc), each has its own challenges. An excited state method needs to be not only accurate for all types of excited states but also computationally efficient enough to model a large number of states in medium and large chemical systems. Modern scientific research requires us to find a balance between accuracy and computational cost for different modeling problems. In our group, we analyze the strengths and weaknesses of existing quantum chemical methods for excited states. We develop new methods based on those analyses.
Computer-Driven Materials Discovery
Computer-Driven Materials Discovery
Discovery of new generation materials has been mostly driven by a trial-and-error process which is expensive and can take a decade or more to find a new material with desired properties. In recent years, computational chemistry has contributed heavily to the understanding of properties and structure-function relationships of existing materials and in predicting new materials. With current computational facilities and modern computational chemistry approaches, it is possible to further accelerate the material discovery process via high-throughput screening. To be successful in this approach, it is important to screen a large portion of the chemical space which may require screening of millions of molecules. A long-term goal of this project is to develop a systematic protocol to accelerate the material discovery process using computationally efficient quantum chemical methods.
Discovery of new generation materials has been mostly driven by a trial-and-error process which is expensive and can take a decade or more to find a new material with desired properties. In recent years, computational chemistry has contributed heavily to the understanding of properties and structure-function relationships of existing materials and in predicting new materials. With current computational facilities and modern computational chemistry approaches, it is possible to further accelerate the material discovery process via high-throughput screening. To be successful in this approach, it is important to screen a large portion of the chemical space which may require screening of millions of molecules. A long-term goal of this project is to develop a systematic protocol to accelerate the material discovery process using computationally efficient quantum chemical methods.
Noncovalent Interactions in Molecular Clusters and Crystals
Noncovalent Interactions in Molecular Clusters and Crystals
Noncovalent interactions play important roles in many biological and chemical systems- from protein to catalysis. These interactions determine crystal packing of many systems. A long term pursuit of computational chemists is to develop methods for predicting crystal packing of different chemical systems. We use ab-initio methods to understand many-body effects in non-covalent interactions. These aspects will be used to develop semiempirical methods for predicting crystal packing in a large number of chemical systems.
Noncovalent interactions play important roles in many biological and chemical systems- from protein to catalysis. These interactions determine crystal packing of many systems. A long term pursuit of computational chemists is to develop methods for predicting crystal packing of different chemical systems. We use ab-initio methods to understand many-body effects in non-covalent interactions. These aspects will be used to develop semiempirical methods for predicting crystal packing in a large number of chemical systems.