Jiri Pittner

Development of efficient implementations of many-body electronic structure methods for the Intel MIC

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Karol Kowalski

We propose to modernize the NWChem suite of computational chemistry codes towards effective utilization of the emergent hybrid parallel computer systems based on the Intel Many Integrated Core…

Development and testing of efficient off-loading strategies for many-body electronic structure methods: implementations of efficient decomposition techniques for two-electron integrals

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Karol Kowalski

We propose to modernize the NWChem suite of computational chemistry codes towards effective utilization of the emergent hybrid parallel computer systems based on the Intel Many Integrated Core…

Fully In Silico Calibration Of Empirical Predictive Models For Environmental Fate Properties Of Novel Munitions Compounds

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Kurt Glaesemann

Project type

Large-Scale EMSL Research

Predicting chemical properties is a long-standing challenge that has received extensive study for many applications (chemical engineering, green chemistry, environmental chemistry, toxicology,…

Development, validation, and applications of parallel implementations of multireference coupled cluster theories

Lead Institution

Brookhaven National Laboratory

Principal Investigator

Hubertus Van Dam

In this project we are requesting copious amounts of computer time to develop, test, and apply a new generation of highly scalable multireference coupled cluster (MRCC) codes for high-precision …

Catalyzed Adsorption at Carbon Nanotube Defects: Studies using Multireference Coupled Cluster Methods

Lead Institution

Brookhaven National Laboratory

Principal Investigator

Hubertus Van Dam

In this project we apply the recently developed multireference coupled cluster capabilities in NWChem to the study of physical and chemical processes in the adsorption of gas molecules to carbon…

Kinetics Study on the Pyrolysis and Oxidation of Energetic Materials by Multireference Second-Order Perturbation Theory and Multireference Coupled-Cluster Theory

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Karol Kowalski

Ignition is undoubtedly one of the most critical events governing the satisfactory performance of many combustion devices including rocket engines that launch national security payloads by the three…

Kinetics Study on the Pyrolysis and Oxidation of Energetic Materials by Multireference Second-Order Perturbation Theory and Multireference Coupled-Cluster Theory

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Karol Kowalski

Ignition is undoubtedly one of the most critical events governing the satisfactory performance of many combustion devices including rocket engines that launch national security payloads by the three…

Development of efficient implementations of many-body electronic structure methods for the Intel MIC

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Karol Kowalski

We propose to modernize the NWChem suite of computational chemistry codes towards effective utilization of the emergent hybrid parallel computer systems based on the Intel Many Integrated Core…

Projects