scholarly journals Large-Scale Screening of Interface Parameters in the WC/W System Using Classical Force Field and First-Principles Calculations

2021 ◽  
Vol 125 (6) ◽  
pp. 3631-3639
Author(s):  
Emil Edin ◽  
Andreas Blomqvist ◽  
Wei Luo ◽  
Rajeev Ahuja
Keyword(s):  
Force Field ◽  
First Principles ◽  
Large Scale ◽  
First Principles Calculations ◽  
Interface Parameters ◽  
Large Scale Screening

Large-scale first-principles calculations of Fe-doped SrTiO3

2003 ◽  
Author(s):  
S. V. Piskunov ◽  
R. A. Evarestov ◽  
Eugene A. Kotomin ◽  
R. I. Eglitis ◽  
G. Borstel
Keyword(s):  
First Principles ◽  
Large Scale ◽  
First Principles Calculations

Preparation, Structure, And Electronic Properties Of Amorphous Gaas By Tight-Binding Molecular Dynamics

1993 ◽  
Vol 321 ◽  
Author(s):  
C. Molteni ◽  
L. Colombo ◽  
L. Miglio
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Large Scale ◽  
Tight Binding ◽  
Computer Experiment ◽  
Dynamics Simulation ◽  
First Principles Calculations ◽  
Amorphous Network ◽  
Large Scale Simulations

ABSTRACTWe investigate the short-range structural properties of a-GaAs as obtained in a computer experiment based on a tight-binding molecular dynamics simulation. The amorphous configuration is obtained by quenching a liquid sample well equilibrated at T=1600 K. A detailed characterization of the topology and defect distribution of the amorphous network is presented and discussed. The electronic structure of our sample is calculated as well. Finally, we discuss the reliability and transferability of the present computational scheme for large-scale simulations of compound semiconductor materials by comparing our results to first-principles calculations.

Design of two-dimensional electron gas systems via polarization discontinuity from large-scale first-principles calculations

2018 ◽  
Vol 6 (25) ◽  
pp. 6680-6690 ◽  
Author(s):  
Jianli Cheng ◽  
Kesong Yang
Keyword(s):  
First Principles ◽  
Large Scale ◽  
Electron Gas ◽  
Perovskite Oxide ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Dimensional Electron ◽  
Two Dimensional Electron Gas ◽  
Efficient Approach ◽  
Dimensional Electron Gas

This work demonstrates an efficient approach to design perovskite-oxide-based two dimensional electron gas systems using large-scale first-principles calculations.

Interatomic Potentials From First-Principles Calculations

1992 ◽  
Vol 291 ◽  
Author(s):  
Furio Ercolessi ◽  
James B. Adams
Keyword(s):  
Ab Initio ◽  
First Principles ◽  
Large Scale ◽  
Condensed Matter ◽  
Interatomic Potentials ◽  
First Principles Calculations ◽  
Large Scale Simulations

ABSTRACTWe propose a new scheme to extract “optimal” interatomic potentials starting from a large number of atomic configurations (and their forces) obtained from first-principles calculations. The method appears to be able to overcome the difficulties encountered by traditional fitting approaches when using rich and complex analytical forms, and constitute a step forward towards large-scale simulations of condensed matter systems with a degree of accuracy comparable to that obtained by ab initio methods. A first exploratory application to aluminum is presented.

Epitaxial Graphene Growth Studied by Low-Energy Electron Microscopy and First-Principles

2010 ◽  
Vol 645-648 ◽  
pp. 597-602 ◽  
Author(s):  
Hiroyuki Kageshima ◽  
Hiroki Hibino ◽  
Masao Nagase
Keyword(s):  
Electron Microscopy ◽  
First Principles ◽  
Large Scale ◽  
Epitaxial Graphene ◽  
Low Energy ◽  
Energy Electron ◽  
First Principles Calculations ◽  
Graphene Growth ◽  
Good Spatial Resolution ◽  
Low Energy Electron

Epitaxial graphene growth on SiC is investigated using low-energy electron microscopy (LEEM) and first-principles calculations. LEEM is one of the most powerful tools to identify the thickness of graphene on SiC with a good spatial resolution. With the help of such LEEM, the thickness-dependent physical properties are identified by various experiments. It is shown that epitaxial graphene sheets continue even over steps of the substrate, and that a new graphene sheet often grows from step edges while the surface morphology changes drastically. Furthermore, the first-principles calculations also show the energetics of the epitaxial graphene growth on SiC. It is expected that the fine control of epitaxial graphene growth on SiC will open the way to novel graphene devices in the post-scaling era of the ultra-large-scale integrations (ULSI).

scholarly journals Using a Coarse-Grained Modeling Framework to Identify Oligomeric Motifs with Tunable Secondary Structure

2021 ◽  
Author(s):  
Christopher Walker ◽  
Garrett Meek ◽  
Theodore Fobe ◽  
Michael R. Shirts
Keyword(s):  
Secondary Structure ◽  
Force Field ◽  
Large Scale ◽  
Structural Characteristics ◽  
Coarse Grained ◽  
Molecular Models ◽  
Modeling Framework ◽  
Force Field Parameters ◽  
Python Package ◽  
Large Scale Screening

We describe a process to build and simulate coarse-grained oligomers using temperature replica exchange molecular dynamics and analyze them for thermodynamic and structural characteristics of cooperative folding transitions. We also introduce a Python package (cg_openmm) to carry out these simulations and analyses. We demonstrate the capabilities of cg_openmm on a simple helix-forming homo-oligomer, systematically varying sets of force field parameters and studying the effects on folding cooperativity and helix stability. We find that small changes to force field parameters in the homo-oligomer model can dramatically affect cooperativity, stability, and even lead to helix-to-helix transitions. This software package enables large-scale screening of potential foldamer molecules and will be highly useful in the broader effort of understanding secondary structure formation in terms of non-chemically specific features of molecular models.

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