The structures were relaxed by performing highly converged density functional calculations. The geometries were obtained from all-electron calculations [157] using the B3LYP hybrid functional [154] ...

Research is focused on predicting and explaining the properties of materials using computer simulation. Over the last two decades, advances in simulation techniques coupled with increasing computer ...

Ph.D. in Computational Science, Florida State University, 2012 M. S. in Hydrology and Water Resources, China University of Geosciences, 2007 B. S. in Environmental Engineering, Hebei University of ...

Inaugurated in 1979, the "Buildings Conference" takes place every three years allowing time to develop new research and technology applications and to document the findings. Attendance is ...

so that values are accumulated at each step along the VMC walk. The integral over is performed by summing over a grid of uniform spacing whose origin is chosen randomly for each electron configuration ...

The expectation value of a trial wavefunction with the Hamiltonian must therefore be greater than or equal to the true ground state energy. Variational calculations depend crucially on the form of ...

The Building Technologies Research & Integration Center (BTRIC) user facility at ORNL is the premier US research facility devoted to the development of technologies that improve the energy efficiency ...

In the MSRE’s heyday: ORNL Director Alvin Weinberg (far left) and Atomic Energy Commission Chairman Glenn Seaborg (pointing) were on hand in 1968, when the Molten Salt Reactor began operating with ...

This paper presents a new hybrid (Monte Carlo/deterministic) method for increasing the efficiency of Monte Carlo calculations of distributions, such as flux or dose rate distributions (e.g., mesh ...

Please see my Google Scholar page for the most recent references. Below are references with abstracts and PDF files available for download. Kai Wang, B. Huang, M ...

and equations 2.29 and 2.30. A self-consistent solution is required due to the dependence of on . The above equations provide a theoretically exact method for finding the ground state energy of an ...