Sökning: "Computational Quantum Dynamics"

Visar resultat 1 - 5 av 64 avhandlingar innehållade orden Computational Quantum Dynamics.

  1. 1. Numerical Quantum Dynamics

    Författare :Emil Kieri; Sverker Holmgren; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Scientific Computing; Beräkningsvetenskap;

    Sammanfattning : We consider computational methods for simulating the dynamics of molecular systems governed by the time-dependent Schrödinger equation. Solving the Schrödinger equation numerically poses a challenge due to its often highly oscillatory solutions, and to the exponential growth of work and memory with the number of particles in the system. LÄS MER

  3. 2. Numerical Methods for Wave Propagation : Analysis and Applications in Quantum Dynamics

    Författare :Emil Kieri; Sverker Holmgren; Vasile Gradinaru; Hans O. Karlsson; Tobias Jahnke; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; computational wave propagation; quantum dynamics; time-dependent Schrödinger equation; spectral methods; Gaussian beams; splitting methods; low-rank approximation; Scientific Computing; Beräkningsvetenskap;

    Sammanfattning : We study numerical methods for time-dependent partial differential equations describing wave propagation, primarily applied to problems in quantum dynamics governed by the time-dependent Schrödinger equation (TDSE). We consider both methods for spatial approximation and for time stepping. LÄS MER

  4. 3. Computational Ecotoxicology

    Författare :Sergio Manzetti; David Van der Spoel; Janez Mavri; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; pollutants; simulation; molecular; dynamic; quantum; chemistry; Biology with specialization in Molecular Biotechnology; Biologi med inriktning mot molekylär bioteknik;

    Sammanfattning : Human society has progressed by polluting ecosystems since at least the early industrial revolution. Large amounts of harmful chemical compounds have been dispersed in soils, seas, ground waters and wildlife habitats by industrial and anthropomorphic activities over the last two centuries, leading to a persistent toxicological load on the environment. LÄS MER

  5. 4. Numerical methods for quantum molecular dynamics

    Författare :Katharina Kormann; Sverker Holmgren; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Beräkningsvetenskap med inriktning mot numerisk analys; Scientific Computing with specialization in Numerical Analysis;

    Sammanfattning : The time-dependent Schrödinger equation models the quantum nature of molecular processes. Numerical simulations of these models help in understanding and predicting the outcome of chemical reactions. LÄS MER

  7. 5. Efficient and Reliable Simulation of Quantum Molecular Dynamics

    Författare :Katharina Kormann; Sverker Holmgren; Gunilla Kreiss; Hans O. Karlsson; Christian Lubich; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; time-dependent Schrödinger equation; quantum optimal control; exponential integrators; spectral elements; radial basis functions; global error control and adaptivity; high-performance computing implementation; Beräkningsvetenskap med inriktning mot numerisk analys; Scientific Computing with specialization in Numerical Analysis;

    Sammanfattning : The time-dependent Schrödinger equation (TDSE) models the quantum nature of molecular processes.  Numerical simulations based on the TDSE help in understanding and predicting the outcome of chemical reactions. LÄS MER