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 ...
This paper describes code and methods development at the Oak Ridge National Laboratory focused on enabling high fidelity, large-scale reactor analyses with Monte Carlo (MC). Current "state-of-the-art" ...
We used unconditional simulation to generate the six source maps. Unconditional simulation requires a mean frequency, p, and a variogram model, g (h). We adopted an exponential variogram with a range ...
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 ...
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 describe a method for modeling constant-potential charges in heteroatomic electrodes, keeping pace with the increasing complexity of electrode composition and nanostructure in electrochemical ...
Evaluation of the excitation spectra with diffusion Monte Carlo on an auxiliary bosonic ground state
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 ...
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 ...
This derivation shares many formal similarities with that given for the variational principle in section 3.3.1. However in the DMC method the imaginary time evolution results in excited states ...
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