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  1. 1. Path Integral studies of quantum systems at finite temperatures

    Författare :Sergei Ivanov; Alexander Lyubartsev; Ben Leimkuhler; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; path integral; molecular dynamics; algorithms; quantum simulations; Physical chemistry; Fysikalisk kemi;

    Sammanfattning : This thesis presents and develops the path integral simulation techniques in application to small quantum systems at finite temperatures. The first goal is to obtain exact thermodynamic expressions for systems of noninteractingThe rest and the major part of the thesis is dedicated to the development and testing of Bead-Fourier path integral molecular dynamics. LÄS MER