The cluster size dependence of superconductivity in the conventional two-dimensional Hubbard model, commonly believed to describe high-temperature superconductors, is systematically studied using the ...
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 ...
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 ...
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 ...
MXene-based heterostructures have received considerable interest owing to their unique properties. Herein, we examine various heterostructures of the prototypical MXene Ti3C2T2 (T=O, OH, F; terminal ...
Two-dimensional (2D) transition metal carbides and nitrides (MXenes) have shown outstanding performances in electrochemical energy storage and many other applications. However, the stability of MXene ...
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 ...
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 ...
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 ...
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 ...
The structures were relaxed by performing highly converged density functional calculations. The geometries were obtained from all-electron calculations [157] using the B3LYP hybrid functional [154] ...
In the MSRE’s heyday: ORNL Director Alvin Weinberg (far left) and Atomic Energy Commission Chairman Glenn Seaborg (pointing) were on hand in 1968, when the Molten Salt Reactor began operating with ...
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