Avancerad sökning

Visar resultat 1 - 5 av 15 avhandlingar som matchar ovanstående sökkriterier.

  1. 1. Interatomic total-energy potentials for atomistic simulations of metallic systems

    Författare :Jan Hartford; Chalmers tekniska högskola; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; materials science; atom-in-jellium; atomistic approaches; DFT; GGA-PW91; density functional; effective medium theory; EMT; inhomogeneous electron gas; model potential; generalized gradient approximation;

    Sammanfattning : .... LÄS MER

  3. 2. Algorithms for a Partially Regularized Least Squares Problem

    Författare :Ingegerd Skoglund; Tommy Elfving; Inge Söderkvist; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Least squares; Regularization; Block-matrices; Conjugate gradient; QR-factorization; Cross-validation; Numerical analysis; Numerisk analys;

    Sammanfattning : Vid analys av vattenprover tagna från t.ex. ett vattendrag betäms halten av olika ämnen. Dessa halter är ofta beroende av vattenföringen. LÄS MER

  4. 3. Efficient Calculation of Nonlinear Spectroscopic Properties within the Time-Dependent Density Functional Theory Approximation

    Författare :Karan Ahmadzadeh; Patrick Norman; Johannes Neugebauer; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Cubic response; DFT; Response theory; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

    Sammanfattning : This thesis introduces a novel computational scheme tailored for efficient calculations of nonlinear spectroscopic observables. First, a derivation and implementation of an algorithm designed to harness the linearity of the Fock matrix construction in calculating two-photon absorption cross-sections within the self-consistent field approximation is presented. LÄS MER

  5. 4. Density functional study of mono-vancacies in metals and austenitic steel alloys

    Författare :Delczeg Lorand; Vitos Levente; Korzhavyi Pavel; Ann E. Mattsson; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; atomic defects; metalls; alloys; vacany; vacancy formation energy;

    Sammanfattning : Trough the following pages a comprehensive study of open structures will be shown, including mono-vacancy calculations and open surfaces. These are electronic structure calculations using density functional theory within the exact muffin tin method. LÄS MER

  7. 5. Ab-initio description of mono-vacancies in metals and alloys

    Författare :Lorand Delczeg; Levente Vitos; Ann E. Mattsson; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY;

    Sammanfattning : Trough the following pages a comprehensive study of open structures will be shown, including mono-vacancy calculations and open surfaces. These are electronic structure calculations using density functional theory within the exact muffin tin method. LÄS MER