LEADER 01092nam0-2200301---450- 001 990002549520203316 035 $a(ALEPH)000254952USA01 100 $a20050916d1973----km-y0itay50------ba 101 0 $aita 102 $aIT 200 1 $aLettura delle confessioni d'un italiano di ippolito nievo$fTroiano Rosa$grelatore Antonino Borsellino 210 $aSalerno$d1973 215 $a1v 328 $aTesi di laurea 328 $aUniversità degli studi di Salerno, Facoltà di Magistero, Corso di studio in Pedagogia, A.A. 1972/1973 700 1$aTROIANO,$bRosa$9B/3444$0176224 801 0$aIT$bsalbc$gISBD 856 4 $uhttp://biblio-aleph.unisa.it/tesionline/7547.tif$zFrontespizio e/o abstract, indice, bibliografia 909 1$aBORSELLINO,$bAntonino 912 $a990002549520203316 951 $a5776 959 $aTH 969 $aTESI 979 $aBATCH$b01$c20050916$lUSA01$h1734 979 $aBATCH-UPD$b01$c20061206$lUSA01$h0754 979 $aBATCH-UPD$b01$c20140507$lUSA01$h1216 996 $aLettura delle confessioni d'un italiano di ippolito nievo$91053259 997 $aUNISA LEADER 05313nam 22006613u 450 001 9910139627103321 005 20230725050859.0 010 $a1-283-20364-2 010 $a9786613203649 010 $a0-470-93077-2 010 $a0-470-93076-4 035 $a(CKB)2550000000041756 035 $a(EBL)697508 035 $a(OCoLC)746321019 035 $a(SSID)ssj0000521624 035 $a(PQKBManifestationID)11317864 035 $a(PQKBTitleCode)TC0000521624 035 $a(PQKBWorkID)10522721 035 $a(PQKB)10251372 035 $a(MiAaPQ)EBC697508 035 $a(EXLCZ)992550000000041756 100 $a20131014d2011|||| u|| | 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 10$aComputational Methods for Large Systems $eElectronic Structure Approaches for Biotechnology and Nanotechnology 210 $aHoboken $cWiley$d2011 215 $a1 online resource (683 p.) 300 $aDescription based upon print version of record. 311 $a0-470-48788-7 327 $aCOMPUTATIONAL METHODS FOR LARGE SYSTEMS; Contents; Contributors; Preface: Choosing the Right Method for Your Problem; A DFT: THE BASIC WORKHORSE; 1 Principles of Density Functional Theory: Equilibrium and Nonequilibrium Applications; 1.1 Equilibrium Theories; 1.2 Local Approximations; 1.3 Kohn-Sham Formulation; 1.4 Why DFT Is So Successful; 1.5 Exact Properties of DFTs; 1.6 Time-Dependent DFT; 1.7 TDDFT and Transport Calculations; 1.8 Modeling Reservoirs In and Out of Equilibrium; 2 SIESTA: A Linear-Scaling Method for Density Functional Calculations; 2.1 Introduction; 2.2 Methodology 327 $a2.3 Future Perspectives3 Large-Scale Plane-Wave-Based Density Functional Theory: Formalism, Parallelization, and Applications; 3.1 Introduction; 3.2 Plane-Wave Basis Set; 3.3 Pseudopotential Plane-Wave Method; 3.4 Charged Systems; 3.5 Exact Exchange; 3.6 Wavefunction Optimization for Plane-Wave Methods; 3.7 Car-Parrinello Molecular Dynamics; 3.8 Parallelization; 3.9 AIMD Simulations of Highly Charged Ions in Solution; 3.10 Conclusions; B HIGHER-ACCURACY METHODS 327 $a4 Quantum Monte Carlo, Or, Solving the Many-Particle Schro?dinger Equation Accurately While Retaining Favorable Scaling with System Size4.1 Introduction; 4.2 Variational Monte Carlo; 4.3 Wavefunctions and Their Optimization; 4.4 Diffusion Monte Carlo; 4.5 Bits and Pieces; 4.6 Applications; 4.7 Conclusions; 5 Coupled-Cluster Calculations for Large Molecular and Extended Systems; 5.1 Introduction; 5.2 Theory; 5.3 General Structure of Parallel Coupled-Cluster Codes; 5.4 Large-Scale Coupled-Cluster Calculations; 5.5 Conclusions 327 $a6 Strongly Correlated Electrons: Renormalized Band Structure Theory and Quantum Chemical Methods6.1 Introduction; 6.2 Measure of the Strength of Electron Correlations; 6.3 Renormalized Band Structure Theory; 6.4 Quantum Chemical Methods; 6.5 Conclusions; C MORE-ECONOMICAL METHODS; 7 The Energy-Based Fragmentation Approach for Ab Initio Calculations of Large Systems; 7.1 Introduction; 7.2 The Energy-Based Fragmentation Approach and Its Generalized Version; 7.3 Results and Discussion; 7.4 Conclusions; 7.5 Appendix: Illustrative Example of the GEBF Procedure 327 $a8 MNDO-like Semiempirical Molecular Orbital Theory and Its Application to Large Systems8.1 Basic Theory; 8.2 Parameterization; 8.3 Natural History or Evolution of MNDO-like Methods; 8.4 Large Systems; 9 Self-Consistent-Charge Density Functional Tight-Binding Method: An Efficient Approximation of Density Functional Theory; 9.1 Introduction; 9.2 Theory; 9.3 Performance of Standard SCC-DFTB; 9.4 Extensions of Standard SCC-DFTB; 9.5 Conclusions; 10 Introduction to Effective Low-Energy Hamiltonians in Condensed Matter Physics and Chemistry; 10.1 Brief Introduction to Second Quantization Notation 327 $a10.2 Hu?ckel or Tight-Binding Model 330 $aWhile its results normally complement the information obtained by chemical experiments, computer computations can in some cases predict unobserved chemical phenomena Electronic-Structure Computational Methods for Large Systems gives readers a simple description of modern electronic-structure techniques. It shows what techniques are pertinent for particular problems in biotechnology and nanotechnology and provides a balanced treatment of topics that teach strengths and weaknesses, appropriate and inappropriate methods. It's a book that will enhance the your calculating confidence and improve yo 606 $aNanostructured materials$xComputer simulation 606 $aNanotechnology$xData processing 606 $aBiotechnology$xData processing 606 $aElectronics$xMaterials$xComputer simulation 615 0$aNanostructured materials$xComputer simulation 615 0$aNanotechnology$xData processing 615 0$aBiotechnology$xData processing 615 0$aElectronics$xMaterials$xComputer simulation 676 $a620.50285 676 $a620/.50285 700 $aReimers$b Jeffrey R$0872129 702 $aReimers$b Jeffrey R 801 0$bAU-PeEL 801 1$bAU-PeEL 801 2$bAU-PeEL 906 $aBOOK 912 $a9910139627103321 996 $aComputational Methods for Large Systems$91947101 997 $aUNINA