22 citations · 48 across the 4 of their papers we have counts for
6 papers · 1 filter
Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation
Sudarshan Vijay, Martin Schlipf, Henrique Miranda +4
Density functional theory (DFT) calculations of charged molecules and surfaces are critical to applications in electro-catalysis, energy materials and related fields of materials s…
Density-Based Long-Range Electrostatic Descriptors for Machine Learning Force Fields
Carolin Faller, Merzuk Kaltak, Georg Kresse
This study presents a long-range descriptor for machine learning force fields (MLFFs) that maintains translational and rotational symmetry, similar to short-range descriptors while…
Machine learning density functionals from the random-phase approximation
Stefan Riemelmoser, Carla Verdi, Merzuk Kaltak +1
Kohn-Sham density functional theory (DFT) is the standard method for first-principles calculations in computational chemistry and materials science. More accurate theories such as…
Minimax Isometry Method: A compressive sensing approach for Matsubara summation in many-body perturbation theory
Merzuk Kaltak, Georg Kresse
We present a compressive sensing approach for the long standing problem of Matsubara summation in many-body perturbation theory. By constructing low-dimensional, almost isometric s…
Beyond the quasiparticle approximation: Fully self-consistent calculations
Manuel Grumet, Peitao Liu, Merzuk Kaltak +2
We present quasiparticle (QP) energies from fully self-consistent (sc) calculations for a set of prototypical semiconductors and insulators within the framework of the pro…
Charge Localization and Ordering in AMnO Hollandite Group Oxides: Impact of Density Functional Theory Approaches
Merzuk Kaltak, Marivi Fernandez-Serra, Mark S Hybertsen
The phases of AMnO hollandite group oxides emerge from the competition between ionic interactions, Jahn-Teller effects, charge ordering, and magnetic interactions. T…