263 citations · 1.1k across the 28 of their papers we have counts for
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Quantum Monte Carlo assessment of embedding for for strongly correlated defects: interplay between mean-field starting point and interactions
Kevin G. Kleiner, Sonali Joshi, Rohan Joshi +5
Point defects are of interest for many applications, from quantum sensing to modifying bulk properties of materials. Because of their localized orbitals, the electronic states are…
Pressure-tuned many-body phases through -K valleytronics in moiré bilayer WSe
Marta Brzezińska, Sergii Grytsiuk, Malte Rösner +2
Recent experiments in twisted bilayer transition-metal dichalcogenides have revealed a variety of strongly correlated phenomena. To theoretically explore their origin, we combine h…
Giant exchange splitting in the electronic structure of A-type 2D antiferromagnet CrSBr
Matthew D. Watson, Swagata Acharya, James E. Nunn +6
We present the evolution of the electronic structure of CrSBr from its antiferromagnetic ground state to the paramagnetic phase above T_N=132 K, in both experiment and theory. Low…
Downfolding from Ab Initio to Interacting Model Hamiltonians: Comprehensive Analysis and Benchmarking of the DFT+cRPA Approach
Yueqing Chang, Erik G. C. P. van Loon, Brandon Eskridge +8
Model Hamiltonians are regularly derived from first-principles data to describe correlated matter. However, the standard methods for this contain a number of largely unexplored app…
NbCl: A Prototypical Layered Mott-Hubbard Insulator
Sergii Grytsiuk, Mikhail I. Katsnelson, Erik G. C. P. van Loon +1
The Hubbard model provides an idealized description of electronic correlations in solids. Despite its simplicity, the model features a competition between several different phases…
Controlling magnetic frustration in 1T-TaS via Coulomb engineered long-range interactions
Guangze Chen, Malte Rösner, Jose L. Lado
Magnetic frustrations in two-dimensional materials provide a rich playground to engineer unconventional phenomena such as non-collinear magnetic order and quantum spin-liquid behav…
First principles vs second principles: Role of charge self-consistency in strongly correlated systems
Swagata Acharya, Dimitar Pashov, Alexander N. Rudenko +3
First principles approaches have been successful in solving many-body Hamiltonians for real materials to an extent when correlations are weak or moderate. As the electronic correla…
Dynamical correlations in single-layer CrI
Yaroslav O. Kvashnin, Alexander N. Rudenko, Patrik Thunström +2
Chromium triiodide is an intrinsically magnetic van der Waals material down to the single-layer limit. Here, we provide a first-principles description of finite-temperature magneti…
Ab initio phonon self-energies and fluctuation diagnostics of phonon anomalies: Lattice instabilities from Dirac pseudospin physics in transition metal dichalcogenides
Jan Berges, Erik G. C. P. van Loon, Arne Schobert +2
We present an ab initio approach for the calculation of phonon self-energies and their fluctuation diagnostics, which allows us to identify the electronic processes behind phonon a…
Competing Coulomb and electron-phonon interactions in NbS
E. G. C. P. van Loon, M. Rösner, G. Schönhoff +2
The interplay of Coulomb and electron-phonon interactions with thermal and quantum fluctuations facilitates rich phase diagrams in two-dimensional electron systems. Layered transit…
Optimal Hubbard models for materials with nonlocal Coulomb interactions: graphene, silicene and benzene
M. Schüler, M. Rösner, T. O. Wehling +2
To understand how nonlocal Coulomb interactions affect the phase diagram of correlated electron materials, we report on a method to approximate a correlated lattice model with nonl…