Large-Scale First-Principles Calculation Technique for Nanoarchitectonics: Local Orbital and Linear-Scaling DFT Methods with the CONQUEST Code

2022 ◽  
pp. 303-317
Author(s):  
Tsuyoshi Miyazaki ◽  
Ayako Nakata ◽  
David R. Bowler
Keyword(s):  
First Principles ◽  
Large Scale ◽  
First Principles Calculation ◽  
Linear Scaling ◽  
Dft Methods ◽  
Calculation Technique

scholarly journals Efficient First-Principles Calculation of Phonon-Assisted Photocurrent in Large-Scale Solar-Cell Devices

2018 ◽  
Vol 10 (1) ◽  
Author(s):  
Mattias Palsgaard ◽  
Troels Markussen ◽  
Tue Gunst ◽  
Mads Brandbyge ◽  
Kurt Stokbro
Keyword(s):  
Solar Cell ◽  
First Principles ◽  
Large Scale ◽  
First Principles Calculation

First-principles calculation on the deposition behavior of LixNay (x+y≤5) clusters during the hybrid storage of Li and Na atoms on graphene

2021 ◽  
Author(s):  
ding shen ◽  
yaohan liu ◽  
mingyue Li ◽  
Wei Dong ◽  
fang yang ◽  
...  
Keyword(s):  
Energy Storage ◽  
First Principles ◽  
Large Scale ◽  
Sodium Ion ◽  
First Principles Calculation ◽  
Sodium Ion Battery ◽  
Deposition Behavior ◽  
Hybrid Storage ◽  
New Strategy ◽  
Na Ions

A new strategy of sodium ion battery with the hybrid storage of Li and Na ions has attracted much attention in the field of large-scale energy storage. For revealing the...

FIRST PRINCIPLES CALCULATION OF THE PHONON SPECTRA OF SOLIDS

1981 ◽  
Vol 42 (C6) ◽  
pp. C6-625-C6-627 ◽  
Author(s):  
P. E. Van Camp ◽  
V. E. Van Doren ◽  
J. T. Devreese
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Phonon Spectra

Accelerated Discovery of High-Refractive-Index Polyimides via First-Principles Molecular Modeling, Virtual High-Throughput Screening, and Data Mining

2019 ◽  
Author(s):  
Mohammad Atif Faiz Afzal ◽  
Mojtaba Haghighatlari ◽  
Sai Prasad Ganesh ◽  
Chong Cheng ◽  
Johannes Hachmann
Keyword(s):  
Data Mining ◽  
Refractive Index ◽  
High Throughput ◽  
First Principles ◽  
High Throughput Screening ◽  
Large Scale ◽  
Computational Study ◽  
High Refractive Index ◽  
Structural Features ◽  
Learning Program

<div>We present a high-throughput computational study to identify novel polyimides (PIs) with exceptional refractive index (RI) values for use as optic or optoelectronic materials. Our study utilizes an RI prediction protocol based on a combination of first-principles and data modeling developed in previous work, which we employ on a large-scale PI candidate library generated with the ChemLG code. We deploy the virtual screening software ChemHTPS to automate the assessment of this extensive pool of PI structures in order to determine the performance potential of each candidate. This rapid and efficient approach yields a number of highly promising leads compounds. Using the data mining and machine learning program package ChemML, we analyze the top candidates with respect to prevalent structural features and feature combinations that distinguish them from less promising ones. In particular, we explore the utility of various strategies that introduce highly polarizable moieties into the PI backbone to increase its RI yield. The derived insights provide a foundation for rational and targeted design that goes beyond traditional trial-and-error searches.</div>

scholarly journals Linear-Scaling Open-Shell MP2 Approach: Algorithm, Benchmarks, and Large-Scale Applications

2021 ◽  
Author(s):  
P. Bernát Szabó ◽  
József Csóka ◽  
Mihály Kállay ◽  
Péter R. Nagy
Keyword(s):  
Large Scale ◽  
Open Shell ◽  
Linear Scaling

scholarly journals First-principles calculation of electronic, vibrational, and thermodynamic properties of triaminoguanidinium nitrate

2021 ◽  
Vol 27 (6) ◽  
Author(s):  
Wen-Guang Li ◽  
Yun-Dan Gan ◽  
Zhi-Xin Bai ◽  
Ming-Jian Zhang ◽  
Fu-Sheng Liu ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Calculation
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