Recent changes to RAtom overview

RAtom overview modified by Zbigniew Romanowski

Zbigniew Romanowski — Sun, 29 Jan 2017 19:48:57 -0000

Home modified by Zbigniew Romanowski

Zbigniew Romanowski — Sun, 29 Jan 2017 19:48:11 -0000

Home modified by Zbigniew Romanowski

Zbigniew Romanowski — Sun, 29 Jan 2017 19:47:34 -0000

Home modified by Zbigniew Romanowski

Zbigniew Romanowski — Sun, 29 Jan 2017 19:46:01 -0000

--- v6
+++ v7
@@ -33,11 +33,11 @@
 the total energy of atom with absolut accuracy of 1E-6 hartree.

 For given atom, RAtom calculates:
-* electron eigenvalues, 
-* electron eiegenfunctions,
-* electron density,
-* total energy,
-* contributions of total energy.
+- electron eigenvalues, 
+- electron eiegenfunctions,
+- electron density,
+- total energy,
+- contributions of total energy.

 Author: Zbigniew Romanowski
 e-mai: romz@wp.pl

Home modified by Zbigniew Romanowski

Zbigniew Romanowski — Sun, 29 Jan 2017 19:44:50 -0000

--- v5
+++ v6
@@ -4,19 +4,22 @@

 The implemented algorithm is described in the following papers:

-1. Z. Romanowski, Adaptive solver of a Kohn-Sham equation for an atom
-   Modelling Simul. Mater. Sci. Eng. vol. 17, 045001 (2009)
-   http://iopscience.iop.org/article/10.1088/0965-0393/17/4/045001/meta
+Z. Romanowski, *Adaptive solver of a Kohn-Sham equation for an atom*
+Modelling Simul. Mater. Sci. Eng. vol. 17, 045001 (2009)
+http://iopscience.iop.org/article/10.1088/0965-0393/17/4/045001/meta  (abstract)

-
-2. Z. Romanowski, Application of h-adaptive, high order finite 
-   element method to solve radial Schrödinger equation,
-   Molecular Physics, vol. 107, pp. 1339-1348  (2009).
-   http://www.tandfonline.com/doi/abs/10.1080/00268970902873554
+Z. Romanowski, *Application of h-adaptive, high order finite 
+element method to solve radial Schrödinger equation*,
+Molecular Physics, vol. 107, pp. 1339-1348  (2009).
+http://www.tandfonline.com/doi/abs/10.1080/00268970902873554 (abstract)

-3. Z. Romanowski, A B-spline finite element solution of Kohn Sham equation for an atom
-    Modelling and Simulation in Materials Science and Engineering, vol. 16, p. 015003 (2008)
-    http://iopscience.iop.org/article/10.1088/0965-0393/16/1/015003/meta
+Z. Romanowski, *A B-spline finite element solution of Kohn Sham equation for an atom*
+Modelling and Simulation in Materials Science and Engineering, vol. 16, p. 015003 (2008)
+http://iopscience.iop.org/article/10.1088/0965-0393/16/1/015003/meta  (abstract)
+    
+Z. Romanowski, *Numerical Solution of Kohn–Sham Equation for Atom*, 
+Acta Physica Polonica B, vol. 38, p. 3263 (2007)
+http://www.actaphys.uj.edu.pl/fulltext?series=Reg&vol=38&page=3263 (full paper)

 Discretization of the differential eigenvalue problem is done
 by Finite Element method with Lobatto polynomials as a basis functions.
@@ -29,6 +32,13 @@
 High order Gauss quadratures are applied in order to obtain 
 the total energy of atom with absolut accuracy of 1E-6 hartree.

+For given atom, RAtom calculates:
+* electron eigenvalues, 
+* electron eiegenfunctions,
+* electron density,
+* total energy,
+* contributions of total energy.
+
 Author: Zbigniew Romanowski
 e-mai: romz@wp.pl

Home modified by Zbigniew Romanowski

Zbigniew Romanowski — Sun, 29 Jan 2017 17:06:04 -0000

--- v4
+++ v5
@@ -9,10 +9,14 @@
    http://iopscience.iop.org/article/10.1088/0965-0393/17/4/045001/meta

-2. Z. Romanowski: Application of h-adaptive, high order finite 
+2. Z. Romanowski, Application of h-adaptive, high order finite 
    element method to solve radial Schrödinger equation,
    Molecular Physics, vol. 107, pp. 1339-1348  (2009).
    http://www.tandfonline.com/doi/abs/10.1080/00268970902873554
+   
+3. Z. Romanowski, A B-spline finite element solution of Kohn Sham equation for an atom
+    Modelling and Simulation in Materials Science and Engineering, vol. 16, p. 015003 (2008)
+    http://iopscience.iop.org/article/10.1088/0965-0393/16/1/015003/meta

 Discretization of the differential eigenvalue problem is done
 by Finite Element method with Lobatto polynomials as a basis functions.

Home modified by Zbigniew Romanowski

Zbigniew Romanowski — Sun, 29 Jan 2017 17:02:03 -0000

--- v3
+++ v4
@@ -7,7 +7,8 @@
 1. Z. Romanowski, Adaptive solver of a Kohn-Sham equation for an atom
    Modelling Simul. Mater. Sci. Eng. vol. 17, 045001 (2009)
    http://iopscience.iop.org/article/10.1088/0965-0393/17/4/045001/meta
-   
+
+
 2. Z. Romanowski: Application of h-adaptive, high order finite 
    element method to solve radial Schrödinger equation,
    Molecular Physics, vol. 107, pp. 1339-1348  (2009).

Home modified by Zbigniew Romanowski

Zbigniew Romanowski — Sun, 29 Jan 2017 17:01:36 -0000

--- v2
+++ v3
@@ -27,7 +27,5 @@
 Author: Zbigniew Romanowski
 e-mai: romz@wp.pl

-The wiki uses [Markdown](/p/ratom/wiki/markdown_syntax/) syntax.
-
 [[members limit=20]]
 [[download_button]]

Home modified by Zbigniew Romanowski

Zbigniew Romanowski — Sun, 29 Jan 2017 17:00:52 -0000

--- v1
+++ v2
@@ -1,6 +1,31 @@
-Welcome to your wiki!
+**RAtom** solves nonlinear Kohn-Sham equation for an neutral atom.
+The adaptive algorithm based on finite element method (FEM) is implemented.

-This is the default page, edit it as you see fit. To add a new page simply reference it within brackets, e.g.: [SamplePage].
+
+The implemented algorithm is described in the following papers:
+
+1. Z. Romanowski, Adaptive solver of a Kohn-Sham equation for an atom
+   Modelling Simul. Mater. Sci. Eng. vol. 17, 045001 (2009)
+   http://iopscience.iop.org/article/10.1088/0965-0393/17/4/045001/meta
+   
+2. Z. Romanowski: Application of h-adaptive, high order finite 
+   element method to solve radial Schrödinger equation,
+   Molecular Physics, vol. 107, pp. 1339-1348  (2009).
+   http://www.tandfonline.com/doi/abs/10.1080/00268970902873554
+
+Discretization of the differential eigenvalue problem is done
+by Finite Element method with Lobatto polynomials as a basis functions.
+
+Disctretization leads to generalized eigenvalue problem,
+which is solved by procedures from LAPACK libraries.
+
+The program RAtom is implemented in C++, it runs as a single thread. 
+
+High order Gauss quadratures are applied in order to obtain 
+the total energy of atom with absolut accuracy of 1E-6 hartree.
+
+Author: Zbigniew Romanowski
+e-mai: romz@wp.pl

 The wiki uses [Markdown](/p/ratom/wiki/markdown_syntax/) syntax.

Home modified by Zbigniew Romanowski

Zbigniew Romanowski — Thu, 26 Jan 2017 14:09:18 -0000

Welcome to your wiki!

This is the default page, edit it as you see fit. To add a new page simply reference it within brackets, e.g.: [SamplePage].

The wiki uses Markdown syntax.

Project Members:

Zbigniew Romanowski (admin)