489 citations · 1.3k across the 17 of their papers we have counts for
17 papers
Constrained Random Phase Approximation: the spectral method
Merzuk Kaltak, Alexander Hampel, Martin Schlipf +3
We present a constrained Random Phase Approximation (cRPA) method, termed spectral cRPA (s-cRPA), and compare it to established cRPA approaches for Scandium and Copper by varying t…
Comparative analysis of methods for calculating Hubbard parameters using cRPA
Indukuru Ramesh Reddy, M. Kaltak, Bongjae Kim
In this study, we present a systematic comparison of various approaches within the constrained random-phase approximation (cRPA) for calculating the Coulomb interaction parameter $…
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…
Optimized effective potentials from the random-phase approximation: Accuracy of the quasiparticle approximation
Stefan Riemelmoser, Merzuk Kaltak, Georg Kresse
The optimized effective potential (OEP) method presents an unambiguous way to construct the Kohn-Sham potential corresponding to a given diagrammatic approximation for the exchange…
Plane wave basis set correction methods for RPA correlation energies
Stefan Riemelmoser, Merzuk Kaltak, Georg Kresse
Electronic correlation energies from the random-phase approximation converge slowly with respect to the plane wave basis set size. We study the conditions, under which a short-rang…
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…
Cubic scaling : towards fast quasiparticle calculations
Peitao Liu, Merzuk Kaltak, Jiří Klimeš +1
Within the framework of the full potential projector-augmented wave methodology, we present a promising low-scaling implementation. It allows for quasiparticle calculations wi…
Singles correlation energy contributions in solids
Jiří Klimeš, Merzuk Kaltak, Emanuele Maggio +1
The random phase approximation to the correlation energy often yields highly accurate results for condensed matter systems. However, ways how to improve its accuracy are being soug…
Screened moments and absence of ferromagnetism in FeAl
Anna Galler, Ciro Taranto, Markus Wallerberger +5
While the stoichiometric intermetallic compound FeAl is found to be paramagnetic in experiment, standard band-theory approaches predict the material to be ferromagnetic. We show th…
Predictive GW calculations using plane waves and pseudopotentials
Jiří Klimeš, Merzuk Kaltak, Georg Kresse
We show that quasiparticle (QP) energies as calculated in the approximation converge to the wrong value using the projector augmented wave (PAW) method, since the overlap inte…
A direct view at excess electrons in TiO rutile and anatase
Martin Setvin, Cesare Franchini, Xianfeng Hao +6
A combination of Scanning Tunneling Microscopy/Spectroscopy and Density Functional Theory (DFT+U) is used to characterize excess electrons in TiO rutile and anatase, two protot…
Comparing +DMFT and LDA+DMFT for the testbed material SrVO
Ciro Taranto, Merzuk Kaltak, Nicolaus Parragh +4
We have implemented the +dynamical mean field theory (DMFT) approach in the Vienna ab initio simulation package. Employing the interaction values obtained from the locally unsc…
Effective Onsite Interaction for Dynamical Mean-Field Theory
Yusuke Nomura, Merzuk Kaltak, Kazuma Nakamura +7
A scheme to incorporate non-local polarizations into the dynamical mean-field theory (DMFT) and a tailor-made way to determine the effective interaction for the DMFT are systematic…