463 citations · 2.3k across the 58 of their papers we have counts for
6 papers · 1 filter
Equation of state of atomic solid hydrogen by stochastic many-body wave function methods
Sam Azadi, George H. Booth, Thomas D. Kühne
We report a numerical study of the equation of state of crystalline body-centered-cubic (BCC) hydrogen, tackled with a variety of complementary many-body wave function methods. The…
Disordered Crystals from First Principles II: Transport Coefficients
Thomas D. Kühne, Julian Heske, Emil Prodan
This is the second part of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures, aiming at a predictive first-p…
"On-the-fly" calculation of the Vibrational Sum-frequency Generation Spectrum at the Air-water Interface
Deepak Ojha, Thomas D Kühne
In the present work, we provide an electronic structure based method for the "on-the-fly" determination of vibrational sum frequency generation (v-SFG) spectra. The predictive powe…
Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction
Jure Gujt, Peter Zimmer, Frederik Zysk +4
In this work, second-generation Car-Parrinello-based QM/MM molecular dynamics simulations of small nanoparticles of NbP, NbAs, TaAs and 1T-TaS in water are presented. The first…
Energy Transfer within the Hydrogen Bonding Network of Water Following Resonant Terahertz Excitation
Hossam Elgabarty, Tobias Kampfrath, Douwe Jan Bonthuis +7
Energy dissipation in water is very fast and more efficient than in many other liquids. This behavior is commonly attributed to the intermolecular interactions associated with hydr…
Tumbling with a Limp: Local Asymmetry in Water's Hydrogen Bond Network and its Consequences
Hossam Elgabarty, Thomas D. Kühne
Ab initio molecular dynamics simulations of liquid water under equilibrium ambient conditions, together with a novel energy decomposition analysis, have recently shown that a subst…