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Category Archives: Theory

theory-related information

Theory, Documentation: Several updates


Continuing the preparations for the release of the version 0.2 of pyOZ, the following parts of this website were update in order to reflect the recent changes to the code and to correct typos. Theory: closures Documentation: ctrl section Documentation: outp section Documentation: sample output More updates to follow soon!

Theory: Newton-Raphson iterative algorithm


The theory section was updated in order to include the discussion of the Newton-Rapshon/conjugate gradients iterative algorithm, which is supported starting with the version 0.2 of pyOZ to be released soon. Other parts of the website (various docs) will be changed prior to release in order to keep the materials on this webpage up-to-date to […]

Downloads: first final release available


After much longer time than expected, I am releasing the first final version of pyOZ (0.1). It includes many new features (evaluation of thermodynamic properties) and bugfixes. The code is available for download on this page or directly here. Please read the release notes for more information. Please note also, that pyOZ is now released […]

Theory: thermodynamic properties


Preparing for the release of new version if pyOZ, the discussion of isothermal compressibilities and excess chemical potentials has been added to the theoretical section of this page. Evaluation of these two properties is now implemented in pyOZ and is currently undergoing thorough testing. As soon as it is done, the new version will be […]

Various: site update


The site has been updated to reflect the changes to the code and the release of the next beta version. The following sections were changed: documentation theory

Theory: thermodynamic properties – osmotic coefficient


Theory of the osmotic coefficient evaluation in pyOZ is now available and accessible from the Theory link in the sidebar, or directly using this link. This was the last missing part of the theory section, which now corresponds to the state of pyOZ. New things will be added after their implementation in the program. If […]

Theory: interaction potentials


Discussion of the pyOZ-supported interaction potentials has been added to the Theory section (use the sidebar or this link to access the page directly).

Theory: Ng renormalization


Theory section concerning the so called Ng-renormalization, used for calculations involving long ranged potentials, is available now through the Theory link in the sidebar or directly here.

Theory: pyOZ algorithm


Theory section describing the algorithm behind pyOZ was completed and is available through the Theory link in the sidebar or directly here.

Theory: Ornstein-Zernike equation and closures


‘Article’ devoted to the Ornstein-Zernike equation and of the Percus-Yewick and Hypernetted Chain closures is ready. The text is available through the Theory link in the sidebar, or directly here. As usual, if you find any mistake, omission, have any question, … just let me know. The contact e-mail address is given on the main […]