{"text_format":"2","workbook":"xls","n_sheets":1,"sheets":["report2"],"not_rendered":{"charts":0,"images":0,"macros":0,"external_links":1,"defined_names":1,"comments":0,"pivot_tables":0},"unopened":[],"bounds":{"document_bytes":16777216,"sheet_cells":100000,"run_cost":"one","rows_first":2000,"rows_last":500,"rows_between":2000,"halvings":0,"cell_chars":16384,"cell_head_chars":4096},"cells_cut":0,"cells_raw":0,"read":"whole","date_system":"1900","formulas":"cached_only"}

{"sheet":"report2","index":0,"n_rows":21,"n_cols":5,"rows_kept":21,"cut":false,"hidden":false,"merged":[[0,2,0,3],[0,4,0,5],[1,2,1,3],[1,4,1,5],[2,2,2,3],[2,4,2,5],[3,2,3,3],[5,2,5,3],[9,2,9,3],[10,2,10,3],[11,2,11,3],[12,2,12,3],[15,2,15,3],[16,2,16,3],[19,2,19,3]],"flags":["formulas_cached_only"]}
[null,"1.","Record Nr.",null,"UNINA9910153184203321"]
[null,null,"Autore",null,"Lee June Gunn"]
[null,null,"Titolo",null,"Computational materials science : an introduction / / June Gunn Lee"]
[null,null,"Pubbl/distr/stampa",null,"Boca Raton : , : CRC Press, , [2017]"]
[{"$nulls":4},"©2017"]
[null,null,"ISBN",null,"1-4987-4975-5"]
[{"$nulls":4},"1-000-00523-2"]
[{"$nulls":4},"1-315-36842-0"]
[{"$nulls":4},"1-4987-4976-3"]
[null,null,"Edizione",null,"[Second edition.]"]
[null,null,"Descrizione fisica",null,"1 online resource (376 pages) : illustrations"]
[null,null,"Disciplina",null,"620.1/10113"]
[null,null,"Soggetti",null,"Materials - Mathematical models"]
[{"$nulls":4},"Materials - Data processing"]
[{"$nulls":4},"Molecular dynamics - Mathematics"]
[null,null,"Lingua di pubblicazione",null,"Inglese"]
[null,null,"Formato",null,"Materiale a stampa"]
[null,null,null,"Livello bibliografico","Monografia"]
[null,null,null,"Nota di bibliografia","Includes bibliographical references and index."]
[null,null,"Nota di contenuto",null,"chapter 1. Introduction -- chapter 2. Molecular dynamics -- chapter 3. MD exercises with XMD and LAMMPS -- chapter 4. First-principles methods -- chapter 5. Density functional theory -- chapter 6. Treating solids -- chapter 7. DFT exercises with quantum espresso -- chapter 8. DFT exercises with VASP -- chapter 9. DFT exercises with MedeA-VASP."]
[null,null,null,"Sommario/riassunto","This book covers the essentials of Computational Science and gives tools and techniques to solve materials science problems using molecular dynamics (MD) and first-principles methods. The new edition expands upon the density functional theory (DFT) and how the original DFT has advanced to a more accurate level by GGA+U and hybrid-functional methods. It offers 14 new worked examples in the LAMMPS, Quantum Espresso, VASP and MedeA-VASP programs, including computation of stress-strain behavior of Si-CNT composite, mean-squared displacement (MSD) of ZrO2-Y2O3, band structure and phonon spectra of silicon, and Mo-S battery system. It discusses methods once considered too expensive but that are now cost-effective. New examples also include various post-processed results using VESTA, VMD, VTST, and MedeA."]