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· 제목 : Ab Initio Molecular Dynamics : Basic Theory and Advanced Methods (Hardcover) 
· 분류 : 외국도서 > 과학/수학/생태 > 과학 > 물리학 > 응집물질
· ISBN : 9780521898638
· 쪽수 : 578쪽
· 분류 : 외국도서 > 과학/수학/생태 > 과학 > 물리학 > 응집물질
· ISBN : 9780521898638
· 쪽수 : 578쪽
목차
Preface; 1. Setting the stage: why ab initio molecular dynamics?; Part I. Basic Techniques: 2. Getting started: unifying MD and electronic structure; 3. Implementation: using the plane wave basis set; 4. Atoms with plane waves: accurate pseudopotentials; Part II. Advanced Techniques: 5. Beyond standard ab initio molecular dynamics; 6. Beyond norm-conserving pseudopotentials; 7. Computing properties; 8. Parallel computing; Part III. Applications: 9. From materials to biomolecules; 10. Properties from ab initio simulations; 11. Outlook; Bibliography; Index.
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