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 ...
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 ...
Methane hydrates, a promising natural gas resource, are believed to reside throughout the globe in sea-floor sediments and permafrost. Lorie Langley, who is leading ORNL’s Gas Hydrate program for the ...
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 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 ...
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 ...
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