Ying Chen

Development of 1st principles dynamics with exact exchange and spin-orbit ZORA

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Eric Bylaska

Project type

Large-Scale EMSL Research

1st principles methods of dynamical simulation will be developed that can treat the complex chemistry of actinide elements. In developing new solvers, emphasis will be placed on methods that will…

Large-scale computational modeling of the chemical behavior of actinide elements at interfaces

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

Project type

Capability Research

High performance parallel computational resources and scalable software has enabled computational chemistry to model actinides at various interfaces, in the presence of multiple ligands in solution,…

Computational support to the program 'Ab Initio Molecular Dynamics Simulations of Solution species, Nanoparticles, and Geochemical Interfaces Under Extreme Conditions'.

Lead Institution

University of California, San Diego

Principal Investigator

John Weare

Project type

Exploratory Research

A grand challenge research need in geosciences is the predictions of the interaction of geochemical fluids containing solutes with minerals, nanoparticles, and colloids under extreme near surface…

Large-scale computational modeling of the chemical transformation of actinide elements at interfaces

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

Project type

Large-Scale EMSL Research

Subsurface migration of radioactive waste resulting from nuclear energy and weapons production is a critical issue to the U.S. Department of Energy (DOE), and the safe and cost-effective disposal of…

New Generate of Computational Tools for Exploring High Dimensional Configuration Spaces in Geosciences

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Eric Bylaska

The primary goal in this project is to develop free energy methods and techniques for the efficient exploration of phase space in the NWChem program package developed at EMSL. These techniques will…

Projects

Development of 1st principles dynamics with exact exchange and spin-orbit ZORA

Large-scale computational modeling of the chemical behavior of actinide elements at interfaces

Computational support to the program 'Ab Initio Molecular Dynamics Simulations of Solution species, Nanoparticles, and Geochemical Interfaces Under Extreme Conditions'.

Large-scale computational modeling of the chemical transformation of actinide elements at interfaces

New Generate of Computational Tools for Exploring High Dimensional Configuration Spaces in Geosciences