A thriving manufacturing sector is vital to the nation’s economic health and global security, yet few companies possess the research and development (R&D) capacity essential to staying competitive.

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 ...

The twentieth century has been shaped by sweeping changes in communication technology. The latest development to radically transform the communication landscape has been the widespread adoption of ...

If the source is a component of the network and the target is the network itself, then the value becomes an output from the network. If the source is the network and the target is a component of the ...

Publications either using or about Quantum Monte Carlo. There is also a complete list of publications.

Lack of rigorous reproducibility and validation are major hurdles for scientific development across many fields. Materials science in particular encompasses a variety of experimental and theoretical ...

Stochastic electronic structure theories, e.g., Quantum Monte Carlo methods, enable highly accurate total energy calculations which in principle can be used to construct highly accurate potential ...

Lack of rigorous reproducibility and validation are major hurdles for scientific development across many fields. Materials science in particular encompasses a variety of experimental and theoretical ...

We provide an overview of the software engineering efforts and their impact in QMCPACK, a production-level ab-initio Quantum Monte Carlo open-source code targeting high-performance computing (HPC) ...

We describe a method for modeling constant-potential charges in heteroatomic electrodes, keeping pace with the increasing complexity of electrode composition and nanostructure in electrochemical ...

Charged particles pose a unique transport problem due to their scattering cross sections. The Boltzmann- Fokker-Planck (BFP) equation is able to handle charged particle scattering (see equation 1).

DOE Pulse highlights work being done at the Department of Energy's national laboratories. DOE's laboratories house world-class facilities where more than 30,000 scientists and engineers perform ...