[QE-users] 3drism-enabled qe

[Weitzner, Stephen Eric]

The version of the code that you pointed to, Nicola, implements routines for 1D-RISM, 3D-RISM, Laue-RISM and ESM-RISM.

Stephen

-- 
Stephen Weitzner, PhD
Postdoctoral Research Scientist
Quantum Simulations Group
Lawrence Livermore National Laboratory
 
T : (925) 422-4449
E : weitzner1 at llnl.gov


On 4/8/20, 9:39 AM, "users on behalf of Nicola Marzari" <users-bounces at lists.quantum-espresso.org on behalf of nicola.marzari at epfl.ch> wrote:

    On 08/04/2020 15:28, Shaofeng Wang wrote:
    > 3drism-enabled qe
    
    
    Google points to this:
    https://www.quantum-espresso.org/download
    (not sure if it's 3D-RISM or 1D-RISM).
    
    For solvation and electrolytes, Oliviero Andreussi and some of us 
    develop also quite actively http://www.quantum-environ.org
    
    			nicola
    
    ----------------------------------------------------------------------
    Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
    Director, National Centre for Competence in Research NCCR MARVEL, EPFL
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