Computationally predicted energies and properties of defects in GaN
Recent developments in theoretical techniques have significantly improved the predictive
power of density-functional-based calculations. In this review, we discuss how such …
power of density-functional-based calculations. In this review, we discuss how such …
Understanding do** of quantum materials
Do** mobile carriers into ordinary semiconductors such as Si, GaAs, and ZnO was the
enabling step in the electronic and optoelectronic revolutions. The recent emergence of a …
enabling step in the electronic and optoelectronic revolutions. The recent emergence of a …
QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids
QMCPACK is an open source quantum Monte Carlo package for ab initio electronic
structure calculations. It supports calculations of metallic and insulating solids, molecules …
structure calculations. It supports calculations of metallic and insulating solids, molecules …
Design and exploration of semiconductors from first principles: A review of recent advances
Recent first-principles approaches to semiconductors are reviewed, with an emphasis on
theoretical insight into emerging materials and in silico exploration of as-yet-unreported …
theoretical insight into emerging materials and in silico exploration of as-yet-unreported …
Benchmarks and reliable DFT results for spin gaps of small ligand Fe (II) complexes
All-electron fixed-node diffusion Monte Carlo provides benchmark spin gaps for four Fe (II)
octahedral complexes. Standard quantum chemical methods (semilocal DFT and CCSD (T)) …
octahedral complexes. Standard quantum chemical methods (semilocal DFT and CCSD (T)) …
Accuracy of dielectric-dependent hybrid functionals in the prediction of optoelectronic properties of metal oxide semiconductors: a comprehensive comparison with …
Understanding the electronic structure of metal oxide semiconductors is crucial to their
numerous technological applications, such as photoelectrochemical water splitting and solar …
numerous technological applications, such as photoelectrochemical water splitting and solar …
Systematic DFT+U and Quantum Monte Carlo Benchmark of Magnetic Two-Dimensional (2D) CrX3 (X = I, Br, Cl, F)
The search for two-dimensional (2D) magnetic materials has attracted a great deal of
attention because of the experimental synthesis of 2D CrI3, which has a measured Curie …
attention because of the experimental synthesis of 2D CrI3, which has a measured Curie …
Phase stability of TiO2 polymorphs from diffusion Quantum Monte Carlo
Titanium dioxide, TiO 2, has multiple applications in catalysis, energy conversion and
memristive devices because of its electronic structure. Most of these applications utilize the …
memristive devices because of its electronic structure. Most of these applications utilize the …
Discovering correlated fermions using quantum Monte Carlo
It has become increasingly feasible to use quantum Monte Carlo (QMC) methods to study
correlated fermion systems for realistic Hamiltonians. We give a summary of these …
correlated fermion systems for realistic Hamiltonians. We give a summary of these …
[HTML][HTML] General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides
The O vacancy (Ov) formation energy, E Ov, is an important property of a metal-oxide,
governing its performance in applications such as fuel cells or heterogeneous catalysis …
governing its performance in applications such as fuel cells or heterogeneous catalysis …