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 ...

Network Models A network model comprises atomic models and other network models that are interconnected. Network models can be components of other network models, thereby enabling the construction of ...

2.5 Density functional theory Density functional theory (DFT) is a powerful, formally exact theory (see Refs. [,,] and references within). It is distinct from quantum chemical methods in that it is a ...

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

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 ...

We aim to improve upon the variational Monte Carlo (VMC) approach for excitations replacing the Jastrow factor by an auxiliary bosonic (AB) ground state and multiplying it by a fermionic component ...

Methane hydrates M ethane hydrate isn t a familiar term to most, but it is gaining popularity in the energy sector. In the realm of energy R&D, methane hydrates are being evaluated as a potential fuel ...

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 ...

Research 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 ...