Cover Image

Evaluating dispersion models for ab initio simulation of G-I and G-II molten fluoride salts

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Banerjee, Shubhojit, Chahal-Crockett, Rajni, Barra, Julian, Lam, Stephen T
Format:	Preprint
Published:	2026
Subjects:	Materials Science Other Condensed Matter
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Polarization spontaneous and piezo: fundamentals and their implementation in ab initio calculations
by: Strak, Pawel, et al.
Published: (2024)

In- and out-of-equilibrium {\em ab initio} theory of electrons and phonons
by: Stefanucci, Gianluca, et al.
Published: (2023)

Revisiting the Extraction of Coupling Strength for Polaron Hopping from $ab~initio$ Approach
by: Houmsi, Hala, et al.
Published: (2025)

Direct ab initio calculation of magnons in altermagnets: method, spin-space symmetry aspects, and application to MnTe
by: Sandratskii, L. M., et al.
Published: (2025)

An ab initio description of the family of Cr selenides: structure, magnetism and electronic structure from bulk to the single-layer limit
by: Phillips, Jan, et al.
Published: (2024)

Bi, Cr and Ag dopants in PbTe and SnTe: impact of the host band symmetry on doping properties by ab initio calculations
by: Łusakowski, A., et al.
Published: (2024)

Magnetic interactions and spin orders in Cr$_8$ and V$_8$ ring-shaped molecular magnets from non-collinear ab initio calculations
by: Maccioni, Maria Barbara, et al.
Published: (2026)

A fully ab initio approach to inelastic atom-surface scattering
by: Kelley, Michelle M., et al.
Published: (2023)

A unified machine learning framework for ab initio multiscale modeling of liquids
by: Bui, Anna T., et al.
Published: (2026)

Characterization of Silicon Carbide Biphenylene Network through G0W0-BSE Calculations
by: Singh, Arushi, et al.
Published: (2024)

Revisiting the properties of superfluid and normal liquid ${}^4$He using ab initio potentials
by: Morresi, Tommaso, et al.
Published: (2025)

kMap.py: A Python program for simulation and data analysis in photoemission tomography
by: Brandstetter, Dominik, et al.
Published: (2020)

Structural investigation of the quasi-one-dimensional topological insulator Bi$_4$I$_4$
by: Hinostroza, C. David, et al.
Published: (2024)

Development of biochar molecular models with controlled porosity
by: Ngambia, Audrey, et al.
Published: (2024)

Confined acoustic phonons in CsPbI3 nanocrystals explored by resonant Raman scattering on excitons
by: Harkort, Carolin, et al.
Published: (2025)

Magnetic Ordering of Ammonium Cations in NH$_4$I, NH$_4$Br and NH$_4$Cl
by: Yen, Fei, et al.
Published: (2024)

Engineering phase-frustration induced flat bands in an aza-triangulene covalent Kagome lattice
by: Yan, Yuyi, et al.
Published: (2025)

Molecular Dynamics Simulations of Anisotropic Particles Accelerated by Neural-Net Predicted Interactions
by: Argun, B. Rusen, et al.
Published: (2024)

Design and demonstration of a direct air capture system with moisture-driven CO2 delivery into aqueous medium
by: Flory, Justin, et al.
Published: (2025)

Spin state of iron in I-42d-type Mg2SiO4 at ultra-high pressures
by: Wan, Tianqi, et al.
Published: (2025)

Spin-current model of electric polarization with the tensor gyromagnetic ratio
by: Trukhanova, Mariya Iv., et al.
Published: (2026)

Cr/p-HgCdTe (x = 0.28, 1.0) contact resistance and I-V characteristics in the LTLM configuration
by: Sizov, F., et al.
Published: (2024)

Systematic generation of electron models for Second-Principles Density Functional Theory Methods
by: Carral-Sainz, Nayara, et al.
Published: (2025)

Tight-binding model of Pt-based jacutingaites as combination of the honeycomb and kagome lattices
by: Santos-Castro, G., et al.
Published: (2024)

Spontaneous Partial Order Driven by Intermolecular Interactions -- Structure and Dynamics of Ice
by: Chen, Tianran, et al.
Published: (2025)

Spin dynamics of excitons and carriers in mixed-cation MA$_{x}$FA$_{1-x}$PbI$_{3}$ perovskite crystals: alloy fluctuations probed by optical orientation
by: Gribakin, B. F., et al.
Published: (2026)

Impact of impurities on the topological boundaries and edge state localization in a staggered chain of atoms: SSH model and its topoelectrical circuit realization
by: Pérez-Pedraza, Julio César, et al.
Published: (2024)

Critical assessment of $G_0W_0$ calculations for 2D materials: the example of monolayer MoS$_2$
by: Pela, Ronaldo Rodrigues, et al.
Published: (2023)

Potential-based formalism for electrodynamics of media with weak spatial dispersion
by: Solyaev, Yury
Published: (2025)

Photon-mediated entanglement between spin qubits beyond the dispersive regime
by: Nikitchenko, Andrei, et al.
Published: (2026)

Mechanical Degradation of Unentangled Polymer Melts under Uniaxial Extensional Flow
by: Wang, Mingchao, et al.
Published: (2025)

Variability estimation in a non-linear crack growth simulation model with controlled parameters using Designed Experiments testing
by: Yeoa, Seungju, et al.
Published: (2023)

Layer breathing Raman mode in two-dimensional van der Waals material $\mathrm{Cr_2Ge_2Te_6}$
by: Choudhury, Nilesh, et al.
Published: (2025)

Bismuth-substituted Lutetium Iron Garnet Films with Giant Visible-Range Magneto-Optical Sensitivity
by: Dransfield, Megan H., et al.
Published: (2026)

Thermodynamic and transport properties of high-quality single crystals of the altermagnet CrSb
by: Paul, Shubhankar, et al.
Published: (2026)

First-principles Newns-Anderson Hamiltonian Construction for Chemisorbed Hydrogen at Metal Surfaces
by: Hertl, Nils, et al.
Published: (2026)

ARPES studies of Hf(0001) surface: flat bands formation in the dice lattice
by: Nagireddy, Laxman, et al.
Published: (2025)

Structural, electronic, vibrational, optical, piezoelectric, thermal and thermoelectric properties of BCZT from first-principles calculations
by: Pradhan, Debidutta, et al.
Published: (2025)

Light-driven modulation of proximity-enhanced functionalities in hybrid nano-scale systems
by: Benini, Mattia, et al.
Published: (2025)

Computational Insights into Defect Induced Modulation in Electronic Properties of 2D Nitride Monolayers
by: Sarkar, Shreya G., et al.
Published: (2025)