abstract = {Imagine future computers that can perform calculations a million times faster than today’s most powerful supercomputers at only a tiny fraction of the energy cost. Imagine power being generated, stored, and then transported across the national grid with nearly no loss. Imagine ultrasensitive sensors that keep us in the loop on what is happening at home or work, warn us when something is going wrong around us, keep us safe from pathogens, and provide unprecedented control of manufacturing and chemical processes. And imagine smart windows, smart clothes, smart buildings, supersmart personal electronics, and many other items — all made from materials that can change their properties “on demand” to carry out the functions we want. The key to attaining these technological possibilities in the 21st century is a new class of materials largely unknown to the general public at this time but destined to become as familiar as silicon. Welcome to the world of quantum materials — materials in which the extraordinary effects of quantum mechanics give rise to exotic and often incredible properties. To realize the tantalizing potential of quantum materials, there is much basic scientific research to be done. Recognizing the high potential impact of quantum materials, nations around the world are already investing in this effort. We must learn how the astonishing properties of quantum materials can be tailored to address our most pressing technological needs, and we must dramatically improve our ability to synthesize, characterize, and control quantum materials. To accelerate the progress of quantum materials research, the U.S. Department of Energy’s Office of Science, Office of Basic Energy Sciences (BES), sponsored a “Basic Research Needs Workshop on Quantum Materials for Energy-relevant Technology,” which was held near Washington, D.C. on February 8–10, 2016. Attended by more than 100 leading national and international scientific experts in the synthesis, characterization, and theory of quantum materials, the workshop identified four priority research directions (PRDs) that will lay the foundation to better understand quantum materials and harness their rich technological potential.},
abstract = {Determination of the symmetry profile of structures is a persistent challenge in materials science. Results often vary amongst standard packages, hindering autonomous materials development by requiring continuous user attention and educated guesses. This article presents a robust procedure for evaluating the complete suite of symmetry properties, featuring various representations for the point, factor and space groups, site symmetries and Wyckoff positions. The protocol determines a system-specific mapping tolerance that yields symmetry operations entirely commensurate with fundamental crystallographic principles. The self-consistent tolerance characterizes the effective spatial resolution of the reported atomic positions. The approach is compared with the most used programs and is successfully validated against the space-group information provided for over 54 000 entries in the Inorganic Crystal Structure Database (ICSD). Subsequently, a complete symmetry analysis is applied to all 1.7+ million entries of the AFLOW data repository. The AFLOW-SYM package has been implemented in, and made available for, public use through the automated ab initio framework AFLOW.},
langid = {english},
file = {/Users/wasmer/Nextcloud/Zotero/Hicks et al_2018_AFLOW-SYM.pdf}
}
@article{himanenDScribeLibraryDescriptors2020,
title = {{{DScribe}}: {{Library}} of Descriptors for Machine Learning in Materials Science},
abstract = {The study of electronic structure of materials is at a momentous stage, with new computational methods and advances in basic theory. Many properties of materials can be determined from the fundamental equations, and electronic structure theory is now an integral part of research in physics, chemistry, materials science and other fields. This book provides a unified exposition of the theory and methods, with emphasis on understanding each essential component. New in the second edition are recent advances in density functional theory, an introduction to Berry phases and topological insulators explained in terms of elementary band theory, and many new examples of applications. Graduate students and research scientists will find careful explanations with references to original papers, pertinent reviews, and accessible books. Each chapter includes a short list of the most relevant works and exercises that reveal salient points and challenge the reader.},
abstract = {Recent progress in the theory and computation of electronic structure is bringing an unprecedented level of capability for research. Many-body methods are becoming essential tools vital for quantitative calculations and understanding materials phenomena in physics, chemistry, materials science and other fields. This book provides a unified exposition of the most-used tools: many-body perturbation theory, dynamical mean field theory and quantum Monte Carlo simulations. Each topic is introduced with a less technical overview for a broad readership, followed by in-depth descriptions and mathematical formulation. Practical guidelines, illustrations and exercises are chosen to enable readers to appreciate the complementary approaches, their relationships, and the advantages and disadvantages of each method. This book is designed for graduate students and researchers who want to use and understand these advanced computational tools, get a broad overview, and acquire a basis for participating in new developments.},
isbn = {978-0-521-87150-1},
keywords = {/unread},
file = {/Users/wasmer/Nextcloud/Zotero/Martin et al_2016_Interacting Electrons.pdf;/Users/wasmer/Zotero/storage/2VUQIE7U/4317C43D0531C900920E83DD4632CFE9.html}
abstract = {The Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization of an electronic system in its ground state by just the one-body particle density. In this Part\textasciitilde II of a series of two articles, we aim at clarifying the status of this theorem within different extensions of DFT including magnetic fields. We will in particular discuss current-density-functional theory (CDFT) and review the different formulations known in the literature, including the conventional paramagnetic CDFT and some non-standard alternatives. For the former, it is known that the Hohenberg-Kohn theorem is no longer valid due to counterexamples. Nonetheless, paramagnetic CDFT has the mathematical framework closest to standard DFT and, just like in standard DFT, non-differentiability of the density functional can be mitigated through Moreau-Yosida regularization. Interesting insights can be drawn from both Maxwell-Schr\textbackslash "odinger DFT and quantum-electrodynamical DFT, which are also discussed here.},
pubstate = {preprint},
keywords = {/unread,DFT,DFT theory,HK map,HKT,magnetism,Physics - Chemical Physics,Quantum Physics,review,review-of-DFT},
keywords = {DFT,DFT theory,HK map,HKT,magnetism,Physics - Chemical Physics,Quantum Physics,review,review-of-DFT},
file = {/Users/wasmer/Nextcloud/Zotero/Penz et al_2023_The structure of the density-potential mapping.pdf;/Users/wasmer/Zotero/storage/G52G7MTD/2303.html}
abstract = {The Hohenberg–Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization of an electronic system in its ground state by just the one-body particle density. Part I of this review aims at clarifying the status of the Hohenberg–Kohn theorem within DFT and Part II at different extensions of the theory that include magnetic fields. We collect evidence that the Hohenberg–Kohn theorem does not so much form the basis of DFT, but is rather the consequence of a more comprehensive mathematical framework. Such results are especially useful when it comes to the construction of generalized DFTs.},
file = {/Users/wasmer/Nextcloud/Zotero/Penz et al_2023_The Structure of Density-Potential Mapping.pdf;/Users/wasmer/Zotero/storage/ASJHHVMZ/acsphyschemau.html}
}
...
...
@@ -11853,6 +11906,48 @@
file = {/Users/wasmer/Nextcloud/Zotero/Zepeda-Núñez et al_2021_Deep Density.pdf;/Users/wasmer/Zotero/storage/TJJ4NCEI/S0021999121004186.html}
title = {Crossover of {{Three-Dimensional Topological Insulator}} of {{Bi2Se3}} to the {{Two-Dimensional Limit}}},
author = {Zhang, Yi and He, Ke and Chang, Cui-Zu and Song, Can-Li and Wang, Lili and Chen, Xi and Jia, Jinfeng and Fang, Zhong and Dai, Xi and Shan, Wen-Yu and Shen, Shun-Qing and Niu, Qian and Qi, Xiaoliang and Zhang, Shou-Cheng and Ma, Xucun and Xue, Qi-Kun},
date = {2010-08},
journaltitle = {Nature Physics},
shortjournal = {Nature Phys},
volume = {6},
number = {8},
eprint = {0911.3706},
eprinttype = {arxiv},
eprintclass = {cond-mat},
pages = {584--588},
issn = {1745-2473, 1745-2481},
doi = {10.1038/nphys1689},
url = {http://arxiv.org/abs/0911.3706},
urldate = {2023-07-04},
abstract = {Bi2Se3 is theoretically predicted1 2and experimentally observed2,3 to be a three dimensional topological insulator. For possible applications, it is important to understand the electronic structure of the planar device. In this work, thickness dependent band structure of molecular beam epitaxy grown ultrathin films of Bi2Se3 is investigated by in situ angle-resolved photoemission spectroscopy. An energy gap is observed for the first time in the topologically protected metallic surface states of bulk Bi2Se3 below the thickness of six quintuple layers, due to the coupling between the surface states from two opposite surfaces of the Bi2Se3 film. The gapped surface states exhibit sizable Rashba-type spin-orbit splitting, due to breaking of structural inversion symmetry induced by SiC substrate. The spin-splitting can be controlled by tuning the potential difference between the two surfaces.},
file = {/Users/wasmer/Nextcloud/Zotero/Zhang et al_2010_Crossover of Three-Dimensional Topological Insulator of Bi2Se3 to the.pdf;/Users/wasmer/Zotero/storage/RH2YKR7S/0911.html}
title = {Crossover of the Three-Dimensional Topological Insulator {{Bi2Se3}} to the Two-Dimensional Limit},
author = {Zhang, Yi and He, Ke and Chang, Cui-Zu and Song, Can-Li and Wang, Li-Li and Chen, Xi and Jia, Jin-Feng and Fang, Zhong and Dai, Xi and Shan, Wen-Yu and Shen, Shun-Qing and Niu, Qian and Qi, Xiao-Liang and Zhang, Shou-Cheng and Ma, Xu-Cun and Xue, Qi-Kun},
abstract = {The gapless surface states of topological insulators could enable quantitatively different types of electronic device. A study of the topological insulating Bi2Se3 thin films finds that a gap in these states opens up in films below a certain thickness. This in turn suggests that in thicker films, gapless states exist on both upper and lower surfaces.},
issue = {8},
langid = {english},
keywords = {Atomic,Classical and Continuum Physics,Complex Systems,Condensed Matter Physics,general,Mathematical and Computational Physics,Molecular,Optical and Plasma Physics,Physics,Theoretical},
file = {/Users/wasmer/Nextcloud/Zotero/Zhang et al_2010_Crossover of the three-dimensional topological insulator Bi2Se3 to the.pdf}
}
@article{zhangDeepPotentialMolecular2018,
title = {Deep {{Potential Molecular Dynamics}}: {{A Scalable Model}} with the {{Accuracy}} of {{Quantum Mechanics}}},
