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 ...

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 ...

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 ...

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 ...

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 ...

I t’s the final and somewhat ironic chapter of one of ORNL’s largest and most storied projects. A successful but spurned and dormant experimental nuclear reactor is ending its days as a cleanup ...

2.3 Hartree Fock theory Hartree Fock theory is one the simplest approximate theories for solving the many-body Hamiltonian. It is based on a simple approximation to the true many-body wavefunction: ...

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 ...

SCALE (Standardized Computer Analyses for Licensing Evaluation) [1] is a widely used computational code system that has been developed and maintained by Oak Ridge National Laboratory. The purpose of ...

Wigner fellowships mark 25 years of attracting top talent O RNL is celebrating its 25th year of Wigner fellowships. The Eugene P. Wigner Fellowship program was established in 1975 to honor the Nobel ...