Computer Simulation of Materials at Atomic Level, Volume 1

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P鈋ter·De鈇k, Thomas Frauenheim, Mark R. Pederson
John Wiley & Sons, 2000 - Science - 727 pages
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Peter Dea, Thomas Frauenheim, Mark R. Pederson (eds.)
Computer Simulation of Materials at Atomic Level
Combining theory and applications, this book deals with the modelling of materials properties and phenomena at atomic level. The first part provides an overview of the state-of-the-art of computational solid state physics. Emphasis is given on the understanding of approximations and their consequences regarding the accuracy of the results. This part of the book also deals as a guide to find the best method for a given purpose. The second part offers a potpourri of interesting topical applications, showing what can be achieved by computational modelling. Here the possibilities and the limits of the methods are stressed. A CD-ROM supplies various demo programmes of applications.
 

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Contents

Methods
9
W BRENNER The Art and Science of an Analytic Potential
23
TH FRAUENHEIM G SEIFERT M ELSTNER Z HAJNAL G JUNGNICKEL D POREzAG S SUHAI
41
R DOVESL R ORLANDO C ROETTI C PISANI and V R SAUNDERS
63
R W TANK and C ARCANGELI
89
P R BRIDDEN and R JONES
131
J R CHELIKOWSKY Y SAAD S OGUT I VASILIEV and A STATHOPOULOS
173
R PEDERSON D V POREZAG J KORRS and D C PATTON
197
J KOLLAR L VITOS B JOHANSSON and H L SKRIVER
405
A Y LH LinearResponse Studies of the ElectronPhonon Interaction in Metals
419
R SCHOLZ J M JANCU F BELTRAM and F BASSANI
449
HAUGK J ELSNER TH FRAUENHEIM T E M STAAB C D LATHAM R JONES H S LEIPNER
473
S K ESTREICHER
509
J E LOWTHER Superhard Materials
533
F DEJ LA SALA J WIDANY and TH FRAUENHEIM
565
W R L LAMBRECHT and S N RASHKEEV
599

POREZAG M R PEDERSON and A Y
219
R E RUDD and J Q BROUGHTON
251
Electric Polarizabilities
293
S SRINIVAS and J JELLINEK
311
ASHMAN S N KHANNA and M R PEDERSON
323
ELSTNER TH FRAUENHEIM E KAXIRAS G SEIFERT and S SUHAI
357
TEPESCH and A A QLONG
377
J CALDAS Si Nanoparticles as a Model for Porous Si
641
U GERSTMANN M AMKREUTZ and H OVERHOF
665
J BERNHOIX E L BRIGGS C BUNGARO M BUONGIORNO NARDELLI J L FATTEBERT
685
CARLO Semiconductor Nanostructures
703
Subject Index
723
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