Electron Densities and Related Properties from the ab-initio Simulation of Crystalline Solids

Author:

Pisani Cesare,Dovesi Roberto,Erba Alessandro,Giannozzi Paolo

Publisher

Springer Netherlands

Reference113 articles.

1. Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, Ceresoli D, Chiarotti GL, Cococcioni M, Dabo I, Dal Corso A, Fabris S, Fratesi G, de Gironcoli S, Gebauer R, Gerstmann U, Gougoussis C, Kokalj A, Lazzeri M, Martin-Samos L, Marzari N, Mauri F, Mazzarello R, Paolini S, Pasquarello A, Paulatto L, Sbraccia S, Scandolo C, Sclauzero G, Seitsonen AP, Smogunov A, Umari P, Wentzcovitch RM (2009) QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J Phys Condens Matter 21:395502(19 pp). http://www.quantum-espresso.org/

2. Dovesi R, Saunders VR, Roetti C, Orlando R, Zicovich-Wilson CM, Pascale F, Civalleri B, Doll K, Harrison NM, Bush IJ, D'Arco Ph, Llunell M (2009) CRYSTAL09 user's manual. Università di Torino, Torino. http://www.CRYSTAL.unito.it

3. Gonze X, Beuken J-M, Caracas R, Detraux F, Fuchs M, Rignanese G-M, Sindic L. Verstraete M, Zerah G, Jollet F, Torrent M, Roy A, Mikami M, Ghosez Ph, Raty J-Y, Allan DC (2002) First-principle computation of material properties: the ABINIT software project. Comput Mater Sci 25:478. http://www.abinit.org ; Kresse G, Furthmuller J (1996) Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput Mater Sci 6:15. http://cmp.univie.ac.at/vasp ; Artacho E, Anglada E, Diéguez O, Gale JD, García A, Junquera J, Martin RM, Ordejón P, Pruneda, JM, Sánchez-Portal D, Soler JM (2008) The SIESTA method; developments and applicability. J Phys Condens Matter 20:064208 (6 pp). http://www.icamb.es/siesta ; Schwartz K (2003) DFT calculations of solids with LAPW and WIEN2k. J Solid State Chem 176:319–326. http://www.wien2k.at ; Koepernik K, Eschrig H (1999) Full-potential nonorthogonal local-orbital minimum-basis band-structure scheme. Phys Rev B 59:1743–1757. http://www.fplo.de

4. McWeeny R, Sutcliffe BT (1969) Methods of molecular quantum mechanics. Academic, London

5. Kato T (1957) On the eigenfunctions of many particle systems in quantum mechanics. Commun Pure Appl Math 10:151–171

Cited by 2 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3