Sentences with phrase «electronic structure theory»

His research focuses on the development and application of quantum, many - body, first - principles electronic structure theory to strongly correlated electronic materials.

A workshop focused on efficient solutions to or avoidance of the eigenvalue problem in electronic structure theory.

The close collaboration with experiment is not only teaching us about the efficacy of common approximations in electronic structure theory, but is also leading to important insights into the ways we might improve such approximations and consequently our ability to predict and design new materials.»

Conducts basic research over a wide swath of theoretical physics, ranging from strongly correlated electrons to first principle electronic structure theory.

I had some advantages: First - principles electronic structure theory — in which the structure and properties of chemical compounds are calculated by solving the Schrödinger equation — had just matured enough to allow the study of materials that I thought might be good multiferroics candidates.

First - principles electronic structure theory had matured to the point where materials I thought might be good candidates could be studied.

Not exact matches

The paper unites disparate views of electronic structure for the first time, helping to connect theory with organic chemistry notation.

Starting with 2 - D structures formed using state - of - the - art methods in semiconductor manufacturing and carefully placed «Kirigami cuts,» the researchers created more than 50 different mostly closed 3 - D structures that, in theory, could contain cells or support advanced electronic or optoelectronic devices.

The research team verified that the electronic structure of the nickelate resembles that of cuprate materials by taking X-ray absorption spectroscopy measurements at the Advanced Photon Source, a DOE Office of Science User Facility, and by performing density functional theory calculations.

Theory and experiment indicate that the suitable phenomenological electronic structure model of the CuO layers is that of the one - band Hubbard model.

After depositing the germanium atoms onto a gold substrate, the researchers were able to confirm that the material was in fact germanene by taking spectroscopy measurements and density functional theory (DFT) calculations, which investigated the electronic structure of the material.

An integrated suite of Open - Source computer codes for electronic - structure calculations and materials modeling at the nanoscale, based on density - functional theory, plane waves, and pseudopotentials.

Dr. Martin Head - Gordon is an electronic structure theorist who is known for development of linear scaling methods for performing density functional theory calculations, for new methods for calculating electronic excited states, and for advances in electron correlation methods, including the development of widely used density functionals and many - electron wavefunction theory.

To unlock these properties, scientists use density functional theory (DFT), a framework of electronic structure, to study the forces and interaction between water molecules.

His findings in dislocation theory, modeling of mechanical properties electronic structures of metals, especially the localized and delocalized states in diluted alloys, spin glasses, surface and cluster properties are unprecedented.

Then there was the appreciation of the nuclear character and the electronic properties of atoms, leading ultimately to an appreciation of the fundamental reason for the structure of the periodic table, with a large dose of quantum theory thrown in.