Copertina

Higher Derivative Muffin Tin Orbitals (HDMTO) and Higher Derivative Koringa Khon and Rostoker (HDKKR) methods

Fuente: arXiv

Salvato in:

Dettagli Bibliografici
Autore principale:	Goldstein, Garry
Natura:	Preprint
Pubblicazione:	2024
Soggetti:	Chemical Physics Materials Science Other Condensed Matter
Accesso online:	Acceder al recurso
Tags:	Aggiungi Tag Nessun Tag, puoi essere il primo ad aggiungerne!!

Documenti analoghi

Projected Augmented Waves (PAW): extended resolution of unity method
di: Goldstein, Garry
Pubblicazione: (2024)

Multi-radius Soler-Williams Augmented Plane Waves (SAPWMR), Multi-Radius Soler-Williams Linearized Augmented Plane Waves (SLAPWMR) and extensions
di: Goldstein, Garry
Pubblicazione: (2024)

Four center integrals for Coulomb interactions in small molecules
di: Goldstein, Garry
Pubblicazione: (2024)

Nucleation and phase transition of decagonal quasicrystals
di: Zhou, Tiejun, et al.
Pubblicazione: (2024)

On the equilibrium limit of liquid stability in pressurized aqueous systems
di: Zarriz, Arian, et al.
Pubblicazione: (2024)

Anharmonic Vibrational States of Double-Well Potentials in the Solid State from DFT Calculations
di: Mitoli, Davide, et al.
Pubblicazione: (2024)

A Room-Temperature Ferrotoroidic Material Exhibiting Magnetic Semiconductor Properties with Superhigh Hole Mobility
di: Qi, Jianyuan, et al.
Pubblicazione: (2025)

Transient Plastic Spin Labeling with Chlorine Dioxide
di: Márkus, Bence G., et al.
Pubblicazione: (2026)

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

Decoupling Precipitation and Surface Complexation during Mn(II) Removal by Biochar via Experiments and Atomistic Simulations
di: Ngambia, Audrey, et al.
Pubblicazione: (2026)

Energy Window Muffin Tin Orbitals (EWMTO) and Energy Window Linear Muffin Tin orbitals (EWLMTO) within the Atomic Sphere Approximation (ASA)
di: Goldstein, Garry
Pubblicazione: (2024)

Explaining the thickness-dependent dielectric permittivity of thin films
di: Zaccone, Alessio
Pubblicazione: (2024)

Distinctive Electronic Characteristics and Ultra-high Thermoelectric Power Factor in Be-Fe Intermetallics
di: Hao, Q. D., et al.
Pubblicazione: (2024)

Hydrogen Diffusion in Magnesium Using Machine Learning Potentials: a comparative study
di: Angeletti, Andrea, et al.
Pubblicazione: (2024)

First-principles simulation of spin diffusion in static solids using dynamic mean-field theory
di: Gräßer, Timo, et al.
Pubblicazione: (2025)

High-resolution surface structure determination from bulk X-ray diffraction data
di: Chakraborty, Nirman, et al.
Pubblicazione: (2022)

He-Mg compounds and helium-driven nonmetal transition in metallic magnesium
di: Huang, Y. S., et al.
Pubblicazione: (2025)

Ferrocene-functionalized covalent organic framework exceeding the ultimate hydrogen storage targets: a first-principles multiscale computational study
di: Djokic, Marcus, et al.
Pubblicazione: (2026)

Thermoelectric Enhancement of Series-Connected Cross-Conjugated Molecular Junctions
di: Bergfield, Justin P.
Pubblicazione: (2025)

TeO2-BaO-Bi2O3 tellurite optical glasses II. -- Linear and non-linear optical and magneto-optical properties
di: Hrabovský, Jan, et al.
Pubblicazione: (2025)

Timescale bridging in atomistic simulations of epoxy polymer mechanics using non-affine deformation theory
di: Vaibhav, Vinay, et al.
Pubblicazione: (2024)

Isotope effects in supercooled H$_2$O and D$_2$O and a corresponding-states-like rescaling of the temperature and pressure
di: Kimmel, Greg A.
Pubblicazione: (2024)

Role of Molecular Structure in Defining the Dynamical Landscape of Deep Eutectic Solvents at Nanoscale
di: Rinesh, T., et al.
Pubblicazione: (2025)

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

Dispersion Interaction Between Thin Conducting Cylinders
di: Pal, Subhojit, et al.
Pubblicazione: (2024)

Exchange-correlation entropy from the generalized thermal adiabatic connection
di: Harding, Brittany P., et al.
Pubblicazione: (2024)

Extending non-adiabatic rate theory to strong electronic couplings in the Marcus inverted regime
di: Fay, Thomas P
Pubblicazione: (2024)

Multistep reversible excitation transfer in a multicomponent rigid solution: I. Calculation of steady-state and time-resolved fluorescence intensities
di: Kuśba, Józef
Pubblicazione: (2024)

Foundation for the ΔSCF Approach in Density Functional Theory
di: Yang, Weitao, et al.
Pubblicazione: (2024)

Adsorbate Dissociation Due to Heteromolecular Electronic Energy Transfer from Fluorobenzene Thin Films
di: Jensen, E. T.
Pubblicazione: (2024)

Rectification of Vibrational Energy Transfer in Driven Chiral Molecules
di: Feng, Jichen, et al.
Pubblicazione: (2025)

Isotope effect on the anomalies of water: a corresponding states analysis
di: Caupin, Frédéric, et al.
Pubblicazione: (2021)

Gearing of nitrate ions in ammonium nitrate
di: Du, Na, et al.
Pubblicazione: (2025)

Surface Plasmons in the Continuum
di: Chaudhary, Mohit, et al.
Pubblicazione: (2026)

Deconstructing the Origins of Interfacial Catalysis: Why Electric Fields are Inseparable from Solvation
di: Di Pino, Solana, et al.
Pubblicazione: (2025)

Regularised density-potential inversion for periodic systems: application to exact exchange in one dimension
di: Bohle, Oliver M., et al.
Pubblicazione: (2025)

Photoluminescent registration of fullerite C$_{60}$ derivatives during chemical interaction with H$_{2}$ and N$_{2}$ molecules
di: Zoryansky, Victor, et al.
Pubblicazione: (2026)

Nonclassical Nucleation Pathways in Liquid Condensation Revealed by Simulation and Theory
di: Wu, Yijian, et al.
Pubblicazione: (2025)

Accurate extrapolation of MP2 correlation energies for small correlation-consistent core-valence basis sets
di: Fabiano, E., et al.
Pubblicazione: (2025)

How Salt Solvation Slows Water Dynamics While Blue-Shifting Its Dielectric Spectrum
di: Pabst, Florian, et al.
Pubblicazione: (2025)