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Author : J E Inglesfield
Publisher : Myprint
ISBN 13 : 9780750318839
Total Pages : 302 pages
Book Rating : 4.3X/5 ( download)
Download or read book The Embedding Method for Electronic Structure written by J E Inglesfield and published by Myprint. This book was released on 2015-12-09 with total page 302 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : John E. Inglesfield
Publisher :
ISBN 13 : 9780750311175
Total Pages : 0 pages
Book Rating : 4.77/5 ( download)
Download or read book The Embedding Method for Electronic Structure written by John E. Inglesfield and published by . This book was released on 2015 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The embedding method is a way of solving the Schrödinger equation for electrons in a region of space joined to a substrate. It is a flexible method, as well as surface electronic structure, it can be used to study interfaces, adsorbates, conductance through molecules and confined electrons, and even used to calculate the energy distribution of electrons confined by nanostructures. Embedding can be applied to solving Maxwell's equations, leading to an efficient way of finding the photonic and plasmonic band structure. In this book, John Inglesfield reviews the embedding method for calculating electronic structures and its application within modern condensed matter physics research. Supplemented with demonstration programmes, codes and examples, this book provides a thorough review of the method and would be an accessible starting point for graduate students or researchers in physics and physical chemistry wishing to understand and use the method, or as a single up to date and authoritative reference source for those already using the method.
Author : INGLESFIELD
Publisher :
ISBN 13 : 9780750340618
Total Pages : pages
Book Rating : 4.14/5 ( download)
Download or read book Embedding Method Electronic Structure written by INGLESFIELD and published by . This book was released on 2022-07-30 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : INGLESFIELD
Publisher :
ISBN 13 : 9780750340588
Total Pages : pages
Book Rating : 4.84/5 ( download)
Download or read book Embedding Method Electronic Structure Hb written by INGLESFIELD and published by . This book was released on 2022-07-30 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Henry Khoa Tran
Publisher :
ISBN 13 :
Total Pages : 0 pages
Book Rating : 4.70/5 ( download)
Download or read book Quantum Embedding Methods for the Accurate Ground and Excited Electronic Structure of Large Molecular Systems written by Henry Khoa Tran and published by . This book was released on 2022 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The class of quantum embedding methods has shown great promise in achieving high accuracy simulations of large molecular and material systems by dividing the system into smaller fragments. However, some of their successes are limited to model systems and molecules in minimal basis sets, including methods based on the Schmidt Decomposition such as density matrix embedding theory (DMET) and bootstrap embedding (BE). Understanding photochemistry and reaction mechanisms requires simulations of excited states. We used DMET to target excited states for the first time, accurately calculating the first excited state in a variety of systems. We then adapted BE to start from an unrestricted bath, which better models excited states. From this, BE could predict IEs, EAs, and singlet-triplet gaps with accuracy on par with popular quantum chemical methods. Both of these successes allowed us to study the band gaps of graphene quantum dots and organic polymers where BE converges to within 0.1 eV of the desired quantum chemical method. None of these calculations can truly model real systems if they are performed in minimal basis sets. The theory behind BE is adapted for extended basis sets through the use of careful orbital localization, utilizing intrinsic atomic orbitals. The BE matching condition is restricted to well-localized orbitals, which allows BE to converged to at least 99\% of the correlation energy in basis sets up to cc-pVDZ. For the troublesome cases involving more diffuse and polarization effects, pair natural orbitals (PNOs) were reformulated for the embedding framework and BE with PNOs, PNO-BE, demonstrated a faster convergence to the correct correlation energy than simply increasing the fragment size. PNO-BE captures over 99\% of the correlation in systems where electronic effects are expected to span multiple atoms and provides an alternative to improving BE without letting the fragment size blow up exponentially.
Author : Richard M. Martin
Publisher : Cambridge University Press
ISBN 13 : 9780521782852
Total Pages : 658 pages
Book Rating : 4.56/5 ( download)
Download or read book Electronic Structure written by Richard M. Martin and published by Cambridge University Press. This book was released on 2004-04-08 with total page 658 pages. Available in PDF, EPUB and Kindle. Book excerpt: An important graduate textbook in condensed matter physics by highly regarded physicist.
Author : Dmitri Fedorov
Publisher : CRC Press
ISBN 13 : 1420078496
Total Pages : 304 pages
Book Rating : 4.97/5 ( download)
Download or read book The Fragment Molecular Orbital Method written by Dmitri Fedorov and published by CRC Press. This book was released on 2009-05-14 with total page 304 pages. Available in PDF, EPUB and Kindle. Book excerpt: Answering the need to facilitate quantum-chemical calculations of systems with thousands of atoms, Kazuo Kitaura and his coworkers developed the Fragment Molecular Orbital (FMO) method in 1999. Today, the FMO method can be applied to the study of whole proteins and protein-ligand interactions, and is extremely effective in calculating the propertie
Author :
Publisher : Academic Press
ISBN 13 : 0080582540
Total Pages : 501 pages
Book Rating : 4.42/5 ( download)
Download or read book Electronic Structure of Clusters written by and published by Academic Press. This book was released on 1998-04-10 with total page 501 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry publishes surveys of current developments in the rapidly developing field of quantum chemistry--a field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, this quality serial provides a single vehicle for following progress in this interdisciplinary area.
Author : Haoping Zheng
Publisher :
ISBN 13 :
Total Pages : 508 pages
Book Rating : 4.29/5 ( download)
Download or read book Self-consistent Cluster Embedding Calculation Method and the Electronic Structure of NiO and CoO written by Haoping Zheng and published by . This book was released on 1993 with total page 508 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Manas Sharma
Publisher :
ISBN 13 :
Total Pages : 0 pages
Book Rating : 4.85/5 ( download)
Download or read book Density Functional Theory Based Embedding for Molecular and Periodic Systems written by Manas Sharma and published by . This book was released on 2024* with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Complex chemical systems pose formidable challenges to electronic structure theory. While density functional theory (DFT), a popular lower-level quantum mechanical method, can efficiently handle large systems with hundreds of atoms, it is plagued by issues such as self-interaction error and the use of approximate exchange-correlation functionals. On the other hand, correlated wavefunction theory (WFT) methods like coupled cluster (CC) theories, are much more accurate but prohibitively expensive for systems with more than $ sim50$ atoms. Therefore, balancing accuracy against computational cost is crucial when selecting an electronic structure method. Usually, the relevant and interesting chemical phenomenon tends to be localized to a small active region of the complete system, such as the adsorption site of the molecule, or the vicinity of the defect. This is where embedding techniques come into the picture. Embedding methods offer a promising compromise to bridge the accuracy versus cost gap, by allowing to split the larger system into an active and environment subsystem. The active subsystem, which is the region of interest, can then be treated using a more accurate and computationally demanding method while the environment can be treated using a lower-level theory like DFT and the influence of the environment on the active subsystem is accounted for by the chosen embedding formalism. This thesis presents a practical and efficient implementation of density functional theory (DFT) based embedding, wherein the environment is treated at the DFT level, and its influence on the active subsystem is accounted for via an embedding potential which is a functional of the subsystem densities. The implementation supports both periodic and aperiodic systems, with the essence being the expansion of orbitals and electron density using Gaussian basis functions, rather than plane waves.
