LEADER 01112nam0-2200397---450 001 990009771670403321 005 20190529113332.0 010 $a978-0-471-38770-1 035 $a000977167 035 $aFED01000977167 035 $a(Aleph)000977167FED01 035 $a000977167 100 $a20131009d2006----km-y0itay50------ba 101 0 $aeng 102 $aUS 105 $a--------001yy 200 1 $aPrinciples of polymer processing$fZehev Tadmor, Costas G. Gogos 205 $a2nd ed. 210 $aHoboken (N.J.)$cJohn Wiley & Sons Inc.$dc2006 215 $aXVI, 961 p.$cill.$d26 cm 225 1 $aAn SPE Technical Volume 610 0 $aPolimeri 610 0 $aPolimerizzazione 676 $a668 700 1$aTadmor,$bZehev$021073 701 1$aGogos,$bCostas G.$021074 801 0$aIT$bUNINA$gRICA$2UNIMARC 901 $aBK 912 $a990009771670403321 952 $a13 15 26$b18650$fFINBC 952 $a13 H 14 13$b1992 / 2018$fFINBC 952 $a23 07 C 14$b18649$fFINAG 959 $aFINBC 959 $aFINAG 996 $aPrinciples of polymer processing$9125976 997 $aUNINA LEADER 04300nam 22007575 450 001 9911007485503321 005 20251006111625.0 010 $a981-9640-24-5 024 7 $a10.1007/978-981-96-4024-9 035 $a(CKB)39124462600041 035 $a(DE-He213)978-981-96-4024-9 035 $a(MiAaPQ)EBC32142510 035 $a(Au-PeEL)EBL32142510 035 $a(EXLCZ)9939124462600041 100 $a20250531d2025 u| 0 101 0 $aeng 135 $aur||||||||||| 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 10$aFirst-Principles and Machine Learning Study of Anharmonic Vibration and Dielectric Properties of Materials /$fby Tomohito Amano 205 $a1st ed. 2025. 210 1$aSingapore :$cSpringer Nature Singapore :$cImprint: Springer,$d2025. 215 $a1 online resource (XVIII, 219 p. 52 illus., 45 illus. in color.) 225 1 $aSpringer Theses, Recognizing Outstanding Ph.D. Research,$x2190-5061 311 08$a981-9640-23-7 327 $aChapter 1 Introduction -- Chapter 2 Density Functional Theory -- Chapter 3 Anharmonic Phonon Theory -- Chapter 4 Modern Theory and Machine Learning of Polarization -- Chapter 5 Dielectric Properties of Strongly Anharmonic TiO2 -- Chapter 6 Dielectric Properties of Liquid Alcohols and Its Polymers -- Chapter 7 Conclusion. 330 $aThe book presents the author's development of two first-principles methods to calculate dielectric properties of materials based on anharmonic phonon and machine learning, and demonstrates an in-depth analysis of anharmonic crystals and molecular liquids. The anharmonic phonon method, combined with Born effective charges, is useful to study dielectric properties of crystals. The recently developed self-consistent phonon theory (SCPH) enables accurate simulations in strongly anharmonic materials. The author reveals that the combination of SCPH with the four-phonon scattering term accurately reproduces experimental spectra, and discusses how anharmonic phonon self-energies affect the dielectric properties. The second method is molecular dynamics with Wannier centers?the mass centers of Wannier functions. The author constructs a machine learning model that learns Wannier centers for each chemical bond from atomic coordinates to accurately predict the dipole moments. The developed method is, in principle, applicable to molecules of arbitrary size. Its effectiveness is demonstrated and the dielectric properties of several alcohols, including dipole moments, dielectric constants, and absorption spectra, are analyzed. This book benefits students and researchers interested in anharmonic phonons, machine learning, and dielectric properties. 410 0$aSpringer Theses, Recognizing Outstanding Ph.D. Research,$x2190-5061 606 $aMathematical physics 606 $aComputer simulation 606 $aMachine learning 606 $aSemiconductors 606 $aCondensed matter 606 $aMaterials science$xData processing 606 $aElectronic structure 606 $aQuantum chemistry$xComputer programs 606 $aComputational Physics and Simulations 606 $aMachine Learning 606 $aSemiconductors 606 $aCondensed Matter Physics 606 $aCondensed Matter 606 $aElectronic Structure Calculations 615 0$aMathematical physics. 615 0$aComputer simulation. 615 0$aMachine learning. 615 0$aSemiconductors. 615 0$aCondensed matter. 615 0$aMaterials science$xData processing. 615 0$aElectronic structure. 615 0$aQuantum chemistry$xComputer programs. 615 14$aComputational Physics and Simulations. 615 24$aMachine Learning. 615 24$aSemiconductors. 615 24$aCondensed Matter Physics. 615 24$aCondensed Matter. 615 24$aElectronic Structure Calculations. 676 $a530.10285 700 $aAmano$b Tomohito$4aut$4http://id.loc.gov/vocabulary/relators/aut$01821887 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9911007485503321 996 $aFirst-Principles and Machine Learning Study of Anharmonic Vibration and Dielectric Properties of Materials$94387820 997 $aUNINA