Пакет abinit: Информация
Бинарный пакет: abinit
Версия: 6.0.4-alt1.qa1
Архитектура: x86_64
Собран: 17 апреля 2013 г. 10:13
Исходный пакет: abinit
Категория: Науки/Химия
Сообщить об ошибке в пакетеЗагрузка: abinit-6.0.4-alt1.qa1.x86_64.rpm
Домашняя страница: http://www.abinit.org/
Лицензия: GPL
О пакете: Computational Chemistry DFT program
Описание:
ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave basis. ABINIT also includes options to optimize the geometry according to the DFT forces and stresses, or to perform molecular dynamics simulations using these forces, or to generate dynamical matrices, Born effective charges, and dielectric tensors. Excited states can be computed within the Time-Dependent Density Functional Theory (for molecules), or within Many-Body Perturbation Theory (the GW approximation). In addition to the main ABINIT code, different utility programs are provided.
Сопровождающий: Ilya Mashkin
Последнее изменение
17 апреля 2013 г. Dmitry V. Levin 6.0.4-alt1.qa1
- NMU: rebuilt for debuginfo.
1 июня 2010 г. Ilya Mashkin 6.0.4-alt1
- 6.0.4
11 августа 2009 г. Ilya Mashkin 5.8.4-alt1
- 5.8.4