From d6b025e47e7d8ea1d42bf6ec10c2cc9fa1f7c86a Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 7 Mar 2019 17:24:41 +0100 Subject: [PATCH] Improved intro --- index.html | 37 +++++++++++++++++++++++-------------- src/content/_index.md | 25 +++++++++++++++++-------- 2 files changed, 40 insertions(+), 22 deletions(-) diff --git a/index.html b/index.html index f0d233a8..239c2b7e 100644 --- a/index.html +++ b/index.html @@ -8,13 +8,11 @@ Quantum Package - - - + + + @@ -167,20 +165,31 @@ From the user point of view, Quantum Package proposes a stand-alone path to use

Quantum Package is an open-source programming environment for quantum -chemistry, which was built for developpers in order to help the design of new -computational methods, especially in the field of wave function theory.

+chemistry specially designed for wave function methods. Its main goal is the +development of determinant-driven selected configuration interaction (sCI) +methods and multi-reference second-order perturbation theory (PT2).

-

From the user point of view, Quantum Package proposes a stand-alone path to -use optimized selected configuration interaction methods based on the CIPSI -algorithm that can efficiently approcah full CI quality for relatively large -systems.

+

The determinant-driven framework allows the programmer to include any arbitrary +set of determinants in the reference space, hence providing greater +methodological freedoms. The sCI method implemented in Quantum Package is +based on the CIPSI (Configuration Interaction using a Perturbative Selection +made Iteratively) algorithm which complements the variational sCI energy with a +PT2 correction. Additional external plugins have been recently added to +perform calculations with multireference coupled cluster theory and +range-separated density-functional theory.

+
+ +

Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
+Yann Garniron, Thomas Applencourt, Kevin Gasperich, Anouar Benali, Anthony Ferté, Julien Paquier, Barthélémy Pradines, Roland Assaraf, Peter Reinhardt, Julien Toulouse, Pierrette Barbaresco, Nicolas Renon, Grégoire David, Jean-Paul Malrieu, Mickaël Véril, Michel Caffarel, Pierre-François Loos, Emmanuel Giner, Anthony Scemama
+https://arxiv.org/abs/1902.08154

+
diff --git a/src/content/_index.md b/src/content/_index.md index 19317470..53e83bff 100644 --- a/src/content/_index.md +++ b/src/content/_index.md @@ -1,16 +1,25 @@ - *Quantum Package* is an open-source programming environment for quantum -chemistry, which was built for developpers in order to help the design of new -computational methods, especially in the field of wave function theory. +chemistry specially designed for wave function methods. Its main goal is the +development of determinant-driven selected configuration interaction (sCI) +methods and multi-reference second-order perturbation theory (PT2). -From the user point of view, *Quantum Package* proposes a stand-alone path to -use optimized selected configuration interaction methods based on the CIPSI -algorithm that can efficiently approcah full CI quality for relatively large -systems. +The determinant-driven framework allows the programmer to include any arbitrary +set of determinants in the reference space, hence providing greater +methodological freedoms. The sCI method implemented in *Quantum Package* is +based on the CIPSI (Configuration Interaction using a Perturbative Selection +made Iteratively) algorithm which complements the variational sCI energy with a +PT2 correction. Additional external plugins have been recently added to +perform calculations with multireference coupled cluster theory and +range-separated density-functional theory. -* [Download the source code](http://github.com/QuantumPackage/qp2) +* [Download the source code](http://github.com/QuantumPackage/qp2/releases/latest) * [Read the documentation](https://quantum-package.readthedocs.io) * [Try it now in your web browser](/page/try) +----------------- + +**Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs**\ +Yann Garniron, Thomas Applencourt, Kevin Gasperich, Anouar Benali, Anthony Ferté, Julien Paquier, Barthélémy Pradines, Roland Assaraf, Peter Reinhardt, Julien Toulouse, Pierrette Barbaresco, Nicolas Renon, Grégoire David, Jean-Paul Malrieu, Mickaël Véril, Michel Caffarel, Pierre-François Loos, Emmanuel Giner, Anthony Scemama\ +https://arxiv.org/abs/1902.08154