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EnglishA simple algorithm for the numerical solution of the Schroedinger equation for a one-dimensional problem with a generic potential and its practical implementation in a computer program (called Kmonodim) is presented. This approach allows the study of bound states and can be used in a laboratory course of quantum chemistry to study simple model problems or real systems for which analytical solutions cannot be obtained. The Kmonodim program is written using the C++ and Fortran languages: the management of the input and output data is performed through a graphical user interface (GUI) written using the QT/KDE libraries of the Linux KDE graphical client. The program is freely distributed under the GNU General Public License.
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| Data di pubblicazione: | 2005 | |
| Titolo: | Kmonodim: a Program for the Numerical Solution of the One-Dimensional Schroedinger Equation | |
| Autori: | ANGELI C.; BORINI S.; CIMIRAGLIA R. | |
| Rivista: | JOURNAL OF CHEMICAL EDUCATION | |
| Parole Chiave: | CER Quantitative Methods; Computational Chemistry; Physical Chemistry; Quantum Chemistry; Theoretical Chemistry | |
| Abstract: | A simple algorithm for the numerical solution of the Schroedinger equation for a one-dimensional problem with a generic potential and its practical implementation in a computer program (called Kmonodim) is presented. This approach allows the study of bound states and can be used in a laboratory course of quantum chemistry to study simple model problems or real systems for which analytical solutions cannot be obtained. The Kmonodim program is written using the C++ and Fortran languages: the management of the input and output data is performed through a graphical user interface (GUI) written using the QT/KDE libraries of the Linux KDE graphical client. The program is freely distributed under the GNU General Public License. | |
| Digital Object Identifier (DOI): | 10.1021/ed082p795 | |
| Handle: | http://hdl.handle.net/11392/516408 | |
| Appare nelle tipologie: | 03.1 Articolo su rivista |
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