358 citations · 1.7k across the 23 of their papers we have counts for
24 papers
Reproducible container solutions for codes and workflows in materials science
Dylan Bissuel, Léo Orveillon, Benjamin Arrondeau +15
A computing solution combining the GNU Guix functional package manager with the Apptainer container system is presented. This approach provides fully declarative and reproducible s…
Exact solution of the many-body problem with a complexity
Thierry Deutsch
In this article, we define a new mathematical object, called a pair of anti-commutation matrices (ACMP) based on the anti-commutation relation $a^†_{i}a_{j} +…
Revisiting the domain model for lithium intercalated graphite
Sridevi Krishnan, Gilles Brenet, Eduardo Machado-Charry +4
In this letter, we study the stability of the domain model for lithium intercalated graphite in stages III and II by means of Density Functional Theory and Kinetic Lattice Monte Ca…
Challenges in Large Scale Quantum Mechanical Calculations
Laura E. Ratcliff, Stephan Mohr, Georg Huhs +3
During the past decades, quantum mechanical methods have undergone an amazing transition from pioneering investigations of experts into a wide range of practical applications, made…
Identification of Resonant States via the Generalized Virial Theorem
Luigi Genovese, Alessandro Cerioni, Maxime Morinière +1
The numerical extraction of resonant states of open quantum systems is usually a difficult problem. Regularization techniques, such as the mapping to complex coordinates or the add…
Fragment Approach to Constrained Density Functional Theory Calculations using Daubechies Wavelets
Laura E. Ratcliff, Luigi Genovese, Stephan Mohr +1
In a recent paper we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions is o…