4.5k citations · 4.6k across the 32 of their papers we have counts for
33 papers
From Wavefunction Regularity to Eigenvector Conditioning: Accuracy--Cost Trade-offs of Quantum Algorithms for Non-Hermitian Transcorrelated Hamiltonians
Cheng-Lin Hong, Emiel Koridon, Paul K. Faehrmann +3
The electron--electron Coulomb singularity forces cusp structure in electronic wavefunctions. This cusp structure limits wavefunction regularity and slows the convergence of expans…
Finite-temperature Fe K-edge X-ray absorption simulations reveal local structural dynamics of an iron(II) photosensitizer in solution and the crystalline phase
Patrick Müller, Lorena Fritsch, Matthias Bauer +1
Interpreting metal K-edge spectra of flexible photosensitizers requires a structural model that separates electronic signatures from thermal motion, solvent disorder, and crystal-p…
GPU-accelerated finite-temperature Lanczos method for spin Hamiltonians
Shadan Ghassemi Tabrizi, Thomas D. Kühne
We present a GPU implementation of the finite-temperature Lanczos method (FTLM) for Heisenberg spin Hamiltonians that targets workstation hardware rather than distributed-memory cl…
Terahertz-induced local-field dynamics and transient birefringence in aqueous electrolytes
Naveen Kumar Kaliannan, Thomas D. Kühne, Hossam Elgabarty
Terahertz Kerr-effect (TKE) spectroscopy provides a time-domain optical probe of the intermolecular structural dynamics of liquids, but the measured birefringence can only be inter…
Separable Force Matching of PBE0 Hybrid-Functional Reference Forces for Path-Integral Simulations of Liquid Water
Jan Kessler, Thomas Spura, Kristof Karhan +1
Force-matched water models provide a practical route from first-principles reference data to long classical and path-integral molecular simulations. Previous flexible four-site pot…
Importance of nuclear quantum effects on the structure of supercooled water around its liquid--liquid critical point
Michael Beerbaum, Julian Heske, Jure Gujt +1
Supercooled water is expected to exhibit a liquid--liquid phase transition between low- and high-density liquid states, possibly terminating in a liquid--liquid critical point in t…
Basis-free neural-network geminal and Jastrow factors for variational Monte Carlo
Jan Kessler, Thomas D. Kühne
Neural-network quantum states offer a flexible route to compact many-electron wave functions, but their practical accuracy depends strongly on how fermionic antisymmetry, electron…
Reducing the Complexity of Density-Matrix Functionals in a Real-Space-Decomposed DF+RDMF Scheme with the Adaptive Cluster Approximation
Konstantin Tamoev, Robert Schade, Thomas D. Kühne
Reduced density-matrix functional theory (RDMFT) provides a variational route to electronic correlations beyond conventional density-functional approximations, but explicit evaluat…
Universal Multifractality at the Topological Anderson Insulator Transition
Ksenija Kovalenka, Ahmad Ranjbar, Sam Azadi +3
Disorder is ubiquitous in quantum materials, and its interplay with topology can generate phases absent in the clean limit. Using the Haldane model as a minimal setting, we show th…
Best practices for second-generation Car-Parrinello ab initio molecular dynamics with CP2K/Quickstep
Thomas D. Kühne
Second-generation Car--Parrinello \textit{ab initio} molecular dynamics (CP2G AIMD) combines a Born--Oppenheimer-like nuclear equation of motion with a predictor-corrector propagat…
Resonating valence bond pairing energy in graphene by quantum Monte Carlo
S. Azadi, A. Principi, T. D. Kühne +1
We determine the resonating-valence-bond (RVB) state in graphene using real-space quantum Monte Carlo with correlated variational wave functions. Variational and diffusion quantum…
In silico investigation of Ba-based ternary chalcogenides for photovoltaic applications
Ramya Kormath Madam Raghupathy, Hossein Mirhosseini, Thomas D. Kühne
In solar cells, the absorbers are the key components for capturing solar energy and converting photons into electron-hole pairs. The search for high-performance absorbers with adva…
Scalable implementations of mean-field and correlation methods based on Lie-algebraic similarity transformation of spin Hamiltonians in the Jordan-Wigner representation
Shadan Ghassemi Tabrizi, Thomas M. Henderson, Thomas D. Kühne +1
Recent work has highlighted that the strong correlation inherent in spin Hamiltonians can be effectively reduced by mapping spins to fermions via the Jordan-Wigner transformation (…
The CP2K Program Package Made Simple
Marcella Iannuzzi, Jan Wilhelm, Frederick Stein +24
CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional ma…
Revisiting the Abundance of Topological Materials
Hossein Mirhosseini, Luis Elcoro, Andreas Knüpfer +1
The classification of topological materials is revisited using advanced computational workflows that integrate hybrid density functional theory calculations with exact Hartree-Fock…
Elastic properties of transition metal dichalcogenides
S. Azadi, A. Azhar, R. V. Belosludov +2
We present a comprehensive first-principles study of the structural and elastic properties of 2H-MX transition metal dichalcogenides (TMDs) (M = W, Mo, Ta, Nb; X = S, Se). Usin…
Benchmarking semi-empirical quantum chemical methods on liquid water
Xin Wu, Hossam Elgabarty, Vahideh Alizadeh +6
Stimulated by the renewed interest and recent developments in semi-empirical quantum chemical (SQC) methods for noncovalent interactions, we examine the properties of liquid water…
Simultaneous Spin and Point-Group Adaptation in Exact Diagonalization of Spin Clusters
Shadan Ghassemi Tabrizi, Thomas D. Kühne
While either spin or point-group adaptation is straightforward when considered independently, the standard technique for factoring isotropic spin Hamiltonians by the total spin S a…
Projective spin adaptation for the exact diagonalization of isotropic spin clusters
Shadan Ghassemi Tabrizi, Thomas D. Kühne
Spin Hamiltonians, like the Heisenberg model, are used to describe magnetic properties of exchange-coupled molecules and solids. For finite clusters, physical quantities such as he…
Analytical solutions of symmetric isotropic spin clusters
Shadan Ghassemi Tabrizi, Thomas D. Kühne
Spin models like the Heisenberg Hamiltonian effectively describe the interactions of open-shell transition-metal ions on a lattice and can account for various properties of magneti…
On the transport of CO through humidified facilitated transport membranes
M. Logemann, J. Gujt, T. Harhues +2
Membrane-based CO removal from exhaust streams has recently gained much attention as a means of reducing emissions and limiting climate change. Novel membranes for CO remov…
PECVD and PEALD on polymer substrates (Part II): Understanding and tuning of barrier and membrane properties of thin films
Teresa de los Arcos, Peter Awakowicz, Marc Böke +19
This feature article presents insights concerning the correlation of PECVD and PEALD thin film structures with their barrier or membrane properties. While in principle similar prec…
Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad
Michal Nowakowski, Marina Huber-Gedert, Hossam Elgabarty +15
Effective photoinduced charge transfer makes molecular bimetallic assemblies attractive for applications as active light induced proton reduction systems. For a more sustainable fu…
An automated approach for developing neural network interatomic potentials with FLAME
Hossein Mirhosseini, Hossein Tahmasbi, Sai Ram Kuchana +2
The performance of machine learning interatomic potentials relies on the quality of the training dataset. In this work, we present an approach for generating diverse and representa…