Sentences with phrase «electronic structure model»

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

Not exact matches

In QM / MM simulations, an accurate but computationally complex and thus time - consuming quantum mechanical model is used to identify important features of the electronic structure of a chemically relevant region.

Using their atomic assembly method, the research team demonstrated complete control by creating two real - life structures inspired by fundamental model systems with exotic electronic properties.

The group, co-led by Dr. Ingo Salzmann and Prof. Norbert Koch, had previously experimented with and already modelled other systems to learn how doping organic semiconductors affects their electronic structure and thus their conductivity.

The Fermi - Hubbard model was developed by Philip Anderson, Princeton's Joseph Henry Professor of Physics, Emeritus, who won a Nobel Prize in Physics in 1977 for his work on theoretical investigations of electronic structure of magnetic and disordered systems.

Researchers from The University of Manchester have taken a major step forward by describing the quantitative modelling of the electronic structure of a family of uranium nitride compounds — a process that could in the future help with nuclear waste recycling technologies.

«This means that traditional descriptions of the electronic structure of actinide elements are often of a qualitative nature — but this is precisely the area where quantitative models are needed because our understanding of core chemical concepts become increasingly nebulous at the foot of the periodic table.»

11:10 Benjamin Stamm: Recent Progress in the DomainDecomposition Paradigm for Implicit Solvation Models 11:50 Jaydeep Bardhan: Improving the accuracy ofcontinuum solvent models using the solvation - layer interface condition (SLIC) 12:10 Giuseppe Fisicaro: Soft - sphere continuum solvation in electronic structure calculations 12:30 Monica Bugeanu: Molecular cavity generation for quadrangular pModels 11:50 Jaydeep Bardhan: Improving the accuracy ofcontinuum solvent models using the solvation - layer interface condition (SLIC) 12:10 Giuseppe Fisicaro: Soft - sphere continuum solvation in electronic structure calculations 12:30 Monica Bugeanu: Molecular cavity generation for quadrangular pmodels using the solvation - layer interface condition (SLIC) 12:10 Giuseppe Fisicaro: Soft - sphere continuum solvation in electronic structure calculations 12:30 Monica Bugeanu: Molecular cavity generation for quadrangular patches

To provide the basis for predicting and optimizing the complex interplay of materials and geometric effects in plasmon decay - induced excited carrier phenomena, we combined \ emph -LCB- ab initio -RCB- electronic structure calculations, electromagnetic simulations and Boltzmann transport models.

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.

Following the 5 - day school, there will be a 5 - day workshop on «Excited States: Electronic Structure and Dynamics» where invited speakers who are experts in modeling excited states, TDDFT, and applications will present their latest research.

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.

New Hybrid quantum mechanics / molecular mechanics (QM / MM) software must be capable of transparently combining accurate, scalable electronic structure methods with multilayer models, inclusion of environmental effects, and efficient dynamical sampling methods.

- A chassis set - up, weight balance and body structure geared squarely to providing unbeatable driving fun gives the car's go - kart feeling unrivalled depth; Electric Power Steering and DSC (Dynamic Stability Control) as standard, DTC (Dynamic Traction Control) with EDLC (Electronic Differential Lock Control) optional (standard on MINI John Cooper Works Coupé); innovative pedestrian protection systems and measures to enhance body rigidity shift the car's weight balance slightly further forward, giving the front - wheel - drive MINI Coupé optimised traction; agility and safety boosted by increase in torsional rigidity using carefully targeted, model - specific strengthening elements.

So, should we take the mean of the ensemble of «physics based» models for the quantum electronic structure of atomic carbon and treat it as the best predictionof carbon's quantum structure?

So the gaming kit comes with all the necessary electronic components and all you have to do is to structure them to develop a working model.