KITE: high-performance accurate modelling of electronic structure and response functions of large molecules, disordered crystals and heterostructures
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| Yayımlandı: | arXiv.org (Mar 13, 2020), p. n/a |
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| Yazar: | |
| Diğer Yazarlar: | , , , , |
| Baskı/Yayın Bilgisi: |
Cornell University Library, arXiv.org
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| Konular: | |
| Online Erişim: | Citation/Abstract Full text outside of ProQuest |
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| LEADER | 00000nab a2200000uu 4500 | ||
|---|---|---|---|
| 001 | 2305321919 | ||
| 003 | UK-CbPIL | ||
| 022 | |a 2331-8422 | ||
| 024 | 7 | |a 10.1098/rsos.191809 |2 doi | |
| 035 | |a 2305321919 | ||
| 045 | 0 | |b d20200313 | |
| 100 | 1 | |a João, Simão M | |
| 245 | 1 | |a KITE: high-performance accurate modelling of electronic structure and response functions of large molecules, disordered crystals and heterostructures | |
| 260 | |b Cornell University Library, arXiv.org |c Mar 13, 2020 | ||
| 513 | |a Working Paper | ||
| 520 | 3 | |a We present KITE, a general purpose open-source tight-binding software for accurate real-space simulations of electronic structure and quantum transport properties of large-scale molecular and condensed systems with tens of billions of atomic orbitals (N~10^10). KITE's core is written in C++, with a versatile Python-based interface, and is fully optimised for shared memory multi-node CPU architectures, thus scalable, efficient and fast. At the core of KITE is a seamless spectral expansion of lattice Green's functions, which enables large-scale calculations of generic target functions with uniform convergence and fine control over energy resolution. Several functionalities are demonstrated, ranging from simulations of local density of states and photo-emission spectroscopy of disordered materials to large-scale computations of optical conductivity tensors and real-space wave-packet propagation in the presence of magneto-static fields and spin-orbit coupling. On-the-fly calculations of real-space Green's functions are carried out with an efficient domain decomposition technique, allowing KITE to achieve nearly ideal linear scaling in its multi-threading performance. Crystalline defects and disorder, including vacancies, adsorbates and charged impurity centers, can be easily set up with KITE's intuitive interface, paving the way to user-friendly large-scale quantum simulations of equilibrium and non-equilibrium properties of molecules, disordered crystals and heterostructures subject to a variety of perturbations and external conditions. | |
| 653 | |a Crystal structure | ||
| 653 | |a Simulation | ||
| 653 | |a Energy resolution | ||
| 653 | |a Domain decomposition methods | ||
| 653 | |a Response functions | ||
| 653 | |a Source code | ||
| 653 | |a Mathematical analysis | ||
| 653 | |a Transport properties | ||
| 653 | |a Lattice vacancies | ||
| 653 | |a Molecular structure | ||
| 653 | |a Heterostructures | ||
| 653 | |a Adsorbates | ||
| 653 | |a Tensors | ||
| 653 | |a Spin-orbit interactions | ||
| 653 | |a Crystal defects | ||
| 653 | |a Wave propagation | ||
| 653 | |a Green's functions | ||
| 653 | |a Coupling (molecular) | ||
| 653 | |a Electronic structure | ||
| 653 | |a Computer simulation | ||
| 653 | |a Quantum transport | ||
| 700 | 1 | |a Anđelković, Miša | |
| 700 | 1 | |a Covaci, Lucian | |
| 700 | 1 | |a Rappoport, Tatiana | |
| 700 | 1 | |a João M V P Lopes | |
| 700 | 1 | |a Ferreira, Aires | |
| 773 | 0 | |t arXiv.org |g (Mar 13, 2020), p. n/a | |
| 786 | 0 | |d ProQuest |t Engineering Database | |
| 856 | 4 | 1 | |3 Citation/Abstract |u https://www.proquest.com/docview/2305321919/abstract/embedded/IZYTEZ3DIR4FRXA2?source=fedsrch |
| 856 | 4 | 0 | |3 Full text outside of ProQuest |u http://arxiv.org/abs/1910.05194 |