Cover Image

Multi-radius Soler-Williams Augmented Plane Waves (SAPWMR), Multi-Radius Soler-Williams Linearized Augmented Plane Waves (SLAPWMR) and extensions

Fuente: arXiv

Saved in:

Bibliographic Details
Main Author:	Goldstein, Garry
Format:	Preprint
Published:	2024
Subjects:	Other Condensed Matter Materials Science Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

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

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

Higher Derivative Muffin Tin Orbitals (HDMTO) and Higher Derivative Koringa Khon and Rostoker (HDKKR) methods
by: Goldstein, Garry
Published: (2024)

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

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

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

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

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

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

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

Energy Window Augmented Plane Waves Approach to Density Functional Theory
by: Goldstein, Garry
Published: (2024)

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

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

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

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

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

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

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

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

Fermi Surface Reconstruction and Anisotropic Linear Magnetoresistance in the Charge Density Wave Topological Semimetal TaTe4
by: Silvera-Vega, D., et al.
Published: (2025)

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

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

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

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

Why is the $d$-Wave spin splitting in CuF$_2$ bulk-like?
by: Muskan, et al.
Published: (2026)

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

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

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

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

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

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

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

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

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

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

Surface Plasmons in the Continuum
by: Chaudhary, Mohit, et al.
Published: (2026)

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

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

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

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