News

web.ornl.gov1y
Oak Ridge National Laboratory
Richard J. Norby Environmental Sciences Division Oak Ridge National Laboratory One Bethel Valley Road Bldg. 4500-N, MS-6301 Oak Ridge TN 37831-6301 Phone: (865) 576-5261 rjn@ornl.gov Complete CV ...
web.ornl.gov16y
Self-healing diffusion quantum Monte Carlo algorithms: direct reduction of the fermion sign error in electronic structure calculations
We develop a formalism and present an algorithm for optimization of the trial wave-function used in fixed-node diffusion quantum Monte Carlo (DMC) methods. The formalism is based on the DMC mixed ...
web.ornl.gov10y
Richard J. Norby
Medlyn BE, Zaehle S, De Kauwe MG, Walker AP, Dietze MC, Hanson PJ, Hickler T, Jain AK, Luo Y, Parton W, Prentice IC, Thornton PE, Wang S, Wang YP, Weng E, Iversen CM ...
web.ornl.gov2y
Existence of La-site antisite defects in LaMO3 (M = Mn, Fe, and Co) predicted with many-body diffusion quantum Monte Carlo
The properties of LaMO3 (M: 3d transition metal) perovskite crystals are significantly dependent on point defects, whether introduced accidentally or intentionally. The most studied defects in ...
web.ornl.gov11y
of Whole Buildings XIII International Conference
Session 1, Practices A, Building Retrofit/Whole Building II Paper 89 Internal Insulation of Masonry Walls with Wooden Floor Beams in Northern Humid Climate Martin Morelli, Toke R. Nielsen, Gregor A.
web.ornl.gov11y
Hybrid density functional study of structural and electronic properties of functionalized Ti(n+1)X(n) (X=C,N) monolayers
Density functional theory simulations with conventional (PBE) and hybrid (HSE06) functionals were performed to investigate the structural and electronic properties of MXene monolayers, Tin+1Cn and ...
web.ornl.gov13y
Accurate static and dynamic properties of liquid electrolytes for Li-ion batteries from ab initio molecular dynamics
Lithium-ion batteries have the potential to revolutionize the transportation industry, as they did for wireless communication. A judicious choice of the liquid electrolytes used in these systems is ...
web.ornl.gov12y
of Whole Buildings XIII International Conference
Paper 1 A Calculator Programming Technique for Estimating Thermally Optimum Wall Construction John E. Twenty Lee V. McQueen Paper 2 Proposed Streamlined Residential Heating Energy Budget Analysis by a ...
web.ornl.gov9y
Oak Ridge National Laboratory
Henriette (Yetta) Jager Senior Scientist Environmental Sciences Division Oak Ridge National Laboratory P.O. Box 2008 Oak Ridge TN 37831-6038, USA Phone: (865) 924-0596 (no voice mail messages please) ...
web.ornl.gov20y
GEANT 4 - a simulation toolkit
GEANT4 is a toolkit for simulating the passage of particles through matter. It includes a complete range of functionality including tracking, geometry, physics models and hits. The physics processes ...
web.ornl.gov11y
of Whole Buildings XIII International Conference
Paper 1 Two DOE-2.1C Model Calibration Methods W.E. Koran M.B. Kaplan T. Steele Paper 2 The Design, Simulation, and Operation of a Comfortable Indoor Climate for a Standard Office P. Simmonds Paper 3 ...
web.ornl.gov11y
of Whole Buildings XIII International Conference
Paper 1 A Flight over a Roof Landscape: Impact of 40 Years of Roof Research on Roof Practices in Hugo Hens Felix Vaes Arnold Janssens Geert Houvenaghel Paper 2 Surrogates for Product Performance ...