scholarly journals A High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers

2018 ◽  
Author(s):  
Liam Wilbraham ◽  
Enrico Berardo ◽  
Lukas Turcani ◽  
Kim Jelfs ◽  
Martijn Zwijnenburg
Keyword(s):  
Conjugated Polymers ◽  
Electronic Properties ◽  
High Throughput ◽  
High Throughput Screening ◽  
Density Functional ◽  
Tight Binding ◽  
Computational Cost ◽  
Quality Data ◽  
Minor Variation ◽  
Screening Approach

<p>We propose a general high-throughput virtual screening approach for the optical and electronic properties of conjugated polymers. This approach makes use of the recently developed xTB family of low-computational-cost density functional tight-binding methods from Grimme and co-workers, calibrated here to (TD-)DFT data computed for a representative diverse set of (co-)polymers. Parameters drawn from the resulting calibration using a linear model can then be applied to the xTB derived results for new polymers, thus generating near DFT-quality data with orders of magnitude reduction in computational cost. As a result, after an initial computational investment for calibration, this approach can be used to quickly and accurately screen on the order of thousands of polymers for target applications. We also demonstrate that the (opto)electronic properties of the conjugated polymers show only a very minor variation when considering different conformers and that the results of high-throughput screening are therefore expected to be relatively insensitive with respect to the conformer search methodology applied.</p>

scholarly journals A High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers

2018 ◽  
Author(s):  
Liam Wilbraham ◽  
Enrico Berardo ◽  
Lukas Turcani ◽  
Kim Jelfs ◽  
Martijn Zwijnenburg
Keyword(s):  
Conjugated Polymers ◽  
Electronic Properties ◽  
High Throughput ◽  
High Throughput Screening ◽  
Density Functional ◽  
Tight Binding ◽  
Computational Cost ◽  
Quality Data ◽  
Minor Variation ◽  
Screening Approach

<p>We propose a general high-throughput virtual screening approach for the optical and electronic properties of conjugated polymers. This approach makes use of the recently developed xTB family of low-computational-cost density functional tight-binding methods from Grimme and co-workers, calibrated here to (TD-)DFT data computed for a representative diverse set of (co-)polymers. Parameters drawn from the resulting calibration using a linear model can then be applied to the xTB derived results for new polymers, thus generating near DFT-quality data with orders of magnitude reduction in computational cost. As a result, after an initial computational investment for calibration, this approach can be used to quickly and accurately screen on the order of thousands of polymers for target applications. We also demonstrate that the (opto)electronic properties of the conjugated polymers show only a very minor variation when considering different conformers and that the results of high-throughput screening are therefore expected to be relatively insensitive with respect to the conformer search methodology applied.</p>

scholarly journals A High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers

2018 ◽  
Author(s):  
Liam Wilbraham ◽  
Enrico Berardo ◽  
Lukas Turcani ◽  
Kim Jelfs ◽  
Martijn Zwijnenburg
Keyword(s):  
Conjugated Polymers ◽  
Electronic Properties ◽  
High Throughput ◽  
High Throughput Screening ◽  
Density Functional ◽  
Computational Cost ◽  
Quality Data ◽  
Minor Variation ◽  
Computational Screening ◽  
Screening Approach

<p>We propose a general high-throughput computational screening approach for the optical and electronic properties of conjugated polymers. This approach makes use of the recently developed xTB family of low-computational-cost density functional tight-binding methods from Grimme and co-workers, calibrated here to (TD-)DFT data computed for a representative diverse set of (co-)polymers. Parameters drawn from the resulting calibration using a linear model can then be applied to the xTB derived results for new polymers, thus generating near DFT-quality data with orders of magnitude reduction in computational cost. As a result, after an initial computational investment for calibration, this approach can be used to quickly and accurately screen on the order of thousands of polymers for target applications. We also demonstrate that the (opto)electronic properties of the conjugated polymers show only a very minor variation when considering different conformers and that the results of high-throughput screening are therefore expected to be relatively insensitive with respect to the conformer search methodology applied.</p>

SoftBV – a software tool for screening the materials genome of inorganic fast ion conductors

2019 ◽  
Vol 75 (1) ◽  
pp. 18-33 ◽  
Author(s):  
Haomin Chen ◽  
Lee Loong Wong ◽  
Stefan Adams
Keyword(s):  
Force Field ◽  
High Throughput ◽  
High Throughput Screening ◽  
Density Functional ◽  
Inorganic Compounds ◽  
Computational Cost ◽  
Lewis Base ◽  
Computational Screening ◽  
Wide Range ◽  
Dft Simulations

The identification of materials for advanced energy-storage systems is still mostly based on experimental trial and error. Increasingly, computational tools are sought to accelerate materials discovery by computational predictions. Here are introduced a set of computationally inexpensive software tools that exploit the bond-valence-based empirical force field previously developed by the authors to enable high-throughput computational screening of experimental or simulated crystal-structure models of battery materials predicting a variety of properties of technological relevance, including a structure plausibility check, surface energies, an inventory of equilibrium and interstitial sites, the topology of ion-migration paths in between those sites, the respective migration barriers and the site-specific attempt frequencies. All of these can be predicted from CIF files of structure models at a minute fraction of the computational cost of density functional theory (DFT) simulations, and with the added advantage that all the relevant pathway segments are analysed instead of arbitrarily predetermined paths. The capabilities and limitations of the approach are evaluated for a wide range of ion-conducting solids. An integrated simple kinetic Monte Carlo simulation provides rough (but less reliable) predictions of the absolute conductivity at a given temperature. The automated adaptation of the force field to the composition and charge distribution in the simulated material allows for a high transferability of the force field within a wide range of Lewis acid–Lewis base-type ionic inorganic compounds as necessary for high-throughput screening. While the transferability and precision will not reach the same levels as in DFT simulations, the fact that the computational cost is several orders of magnitude lower allows the application of the approach not only to pre-screen databases of simple structure prototypes but also to structure models of complex disordered or amorphous phases, and provides a path to expand the analysis to charge transfer across interfaces that would be difficult to cover by ab initio methods.

scholarly journals Database of Wannier tight-binding Hamiltonians using high-throughput density functional theory

2021 ◽  
Vol 8 (1) ◽  
Author(s):  
Kevin F. Garrity ◽  
Kamal Choudhary
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
High Throughput ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Tight Binding ◽  
Band Structures ◽  
Electronic Band ◽  
Functional Theory ◽  
Link Type

AbstractWannier tight-binding Hamiltonians (WTBH) provide a computationally efficient way to predict electronic properties of materials. In this work, we develop a computational workflow for high-throughput Wannierization of density functional theory (DFT) based electronic band structure calculations. We apply this workflow to 1771 materials (1406 3D and 365 2D), and we create a database with the resulting WTBHs. We evaluate the accuracy of the WTBHs by comparing the Wannier band structures to directly calculated spin-orbit coupling DFT band structures. Our testing includes k-points outside the grid used in the Wannierization, providing an out-of-sample test of accuracy. We illustrate the use of WTBHs with a few example applications. We also develop a web-app that can be used to predict electronic properties on-the-fly using WTBH from our database. The tools to generate the Hamiltonian and the database of the WTB parameters are made publicly available through the websites https://github.com/usnistgov/jarvis and https://jarvis.nist.gov/jarviswtb.

scholarly journals High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers

2018 ◽  
Vol 58 (12) ◽  
pp. 2450-2459 ◽  
Author(s):  
Liam Wilbraham ◽  
Enrico Berardo ◽  
Lukas Turcani ◽  
Kim E. Jelfs ◽  
Martijn A. Zwijnenburg
Keyword(s):  
Conjugated Polymers ◽  
High Throughput ◽  
High Throughput Screening ◽  
Optoelectronic Properties ◽  
Screening Approach

scholarly journals A quantitative evaluation of computational methods to accelerate the study of alloxazine-derived electroactive compounds for energy storage

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Qi Zhang ◽  
Abhishek Khetan ◽  
Süleyman Er
Keyword(s):  
Energy Storage ◽  
Density Functional ◽  
Tight Binding ◽  
Computational Cost ◽  
Redox Potentials ◽  
Storage Compounds ◽  
Computational Screening ◽  
Chemical Descriptor ◽  
Lowest Unoccupied Molecular Orbital ◽  
Semi Empirical

AbstractAlloxazines are a promising class of organic electroactive compounds for application in aqueous redox flow batteries (ARFBs), whose redox properties need to be tuned further for higher performance. High-throughput computational screening (HTCS) enables rational and time-efficient study of energy storage compounds. We compared the performance of computational chemistry methods, including the force field based molecular mechanics, semi-empirical quantum mechanics, density functional tight binding, and density functional theory, on the basis of their accuracy and computational cost in predicting the redox potentials of alloxazines. Various energy-based descriptors, including the redox reaction energies and the frontier orbital energies of the reactant and product molecules, were considered. We found that the lowest unoccupied molecular orbital (LUMO) energy of the reactant molecules is the best performing chemical descriptor for alloxazines, which is in contrast to other classes of energy storage compounds, such as quinones that we reported earlier. Notably, we present a flexible in silico approach to accelerate both the singly and the HTCS studies, therewithal considering the level of accuracy versus measured electrochemical data, which is readily applicable for the discovery of alloxazine-derived organic compounds for energy storage in ARFBs.

A Cell-based High-throughput Screening Approach for the Discovery of New Inhibitors of the Influenza H5N1 Virus

2008 ◽  
Vol 78 (2) ◽  
pp. A48
Author(s):  
William Severson ◽  
Joseph Maddry ◽  
Xi Chen ◽  
Subramaniam Ananthan ◽  
Adrian Poffenberger ◽  
...  
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
H5n1 Virus ◽  
Screening Approach ◽  
A Cell ◽  
Influenza H5n1

scholarly journals Identification of novel small molecule inhibitors of adenovirus gene transfer using a high throughput screening approach

2013 ◽  
Vol 170 (1) ◽  
pp. 132-140 ◽  
Author(s):  
Margaret R. Duffy ◽  
Alan L. Parker ◽  
Eric R. Kalkman ◽  
Katie White ◽  
Dmytro Kovalskyy ◽  
...  
Keyword(s):  
Gene Transfer ◽  
Small Molecule ◽  
High Throughput ◽  
High Throughput Screening ◽  
Small Molecule Inhibitors ◽  
Screening Approach

scholarly journals STRUCTURAL AND ELECTRONIC PROPERTIES OF TRANSITION METAL DI-CHALCOGENIDES (MX2) M=(Mo, W) AND X=(S, Se) IN BULK STATE: A FIRST-PRINCIPLES STUDY

2017 ◽  
Vol 22 (1) ◽  
pp. 41-50
Author(s):  
Ram Prasad Sedhain ◽  
Gopi Chandra Kaphle
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
Density Functional ◽  
Tight Binding ◽  
Calculated Data ◽  
Modern Technology ◽  
Fundamental Aspect ◽  
Bulk State ◽  
Error Bar ◽  
Structural And Electronic Properties

Transition metal di-chalcogenides (MX2) M=(Mo, W) and X=(S, Se) in bulk state are of great interest due to their diverse applications in the field of modern technology as well as to understand the fundamental aspect of Physics. We performed structural and electronic properties of selected systems using density functional theory implemented in Tight Binding Linear Muffin- tin Orbital (TBLMTO) approach with subsequent refinement. The structural optimization is performed through energy minimization process and lattice parameters of optimized structures for MoS2, MoSe2, WS2 and WSe2 are found to be 3.20Å, 3.34Å, 3.27Å and 3.34Å respectively, which are within the error bar less than 5% with experimental values. The band gaps for all TMDCs are found to be of indirect types with semiconducting behaviours. The values of band gap of MoS2, MoSe2, WS2 and WSe2 in bulk state are found to be 1.16eV, 108eV, 1.50eV and 1.29eV respectively which are comparable with experimental and previously calculated data. Due to the symmetric nature of up spin and down spin channels of Density of States (DOS) all the systems selected are found to be non magnetic. However it fully supports the results obtained from band structure calculations. The potential and charge distributions plots support the results. The charge density plots reveals the covalent nature of bond in (100) plane. However (110) plane shows mixed types of bonding.Journal of Institute of Science and TechnologyVolume 22, Issue 1, July 2017, page: 41-50

scholarly journals Identification of hepcidin antagonists through a high throughput screening approach

2010 ◽  
Vol 24 (S1) ◽  
Author(s):  
Eileen Fung ◽  
Jason Hsu ◽  
Robert Damoiseaux ◽  
Tomas Ganz ◽  
Elizabeta Nemeth
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Screening Approach
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