Cover Image

Energy Window Muffin Tin Orbitals (EWMTO) and Energy Window Linear Muffin Tin orbitals (EWLMTO) within the Atomic Sphere Approximation (ASA)

Fuente: arXiv

Saved in:

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

Similar Items

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

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

Projected Augmented Waves (PAW) motivated mixed basis sets for small molecules
by: Goldstein, Garry
Published: (2024)

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

Linear Scaling Calculation of Atomic Forces and Energies with Machine Learning Local Density Matrix
by: Xin, Zaizhou, et al.
Published: (2025)

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)

Many-Exciton Quantum Dynamics in a Ruddlesden-Popper Tin Iodide
by: Gatjens, Esteban Rojas, et al.
Published: (2023)

Accurate Excitation Energies of Point Defects from Fast Particle-Particle Random Approximation Calculations
by: Li, Jiachen, et al.
Published: (2024)

Random Phase Approximation Correlation Energy using Real-Space Density Functional Perturbation Theory
by: Zhang, Boqin, et al.
Published: (2025)

Nonlocal vs Local Pseudopotentials Affect Kinetic Energy Kernels in Orbital-Free DFT
by: Moldabekov, Zhandos A., et al.
Published: (2024)

Stochastic Cluster Expansion for Excited State Energies
by: Canestraight, Annabelle, et al.
Published: (2026)

Systematically Improvable Numerical Atomic Orbital Basis Using Contracted Truncated Spherical Waves
by: Huang, Yike, et al.
Published: (2026)

GW space-time method: Energy band-gap of solid hydrogen
by: Azadi, Sam, et al.
Published: (2020)

Energy-Specific Bethe-Salpeter Equation Implementation for Efficient Optical Spectrum Calculations
by: Hillenbrand, Christopher, et al.
Published: (2024)

Correcting Delocalization Error in Materials with Localized Orbitals and Linear-Response Screening
by: Williams, Jacob Z., et al.
Published: (2024)

Automated Prediction of Thermodynamic Properties via Bayesian Free-Energy Reconstruction from Molecular Dynamics
by: Spirande, Ekaterina, et al.
Published: (2025)

Symmetry- and Gradient-enhanced Gaussian Process Regression for the Active Learning of Potential Energy Surfaces in Porous Materials
by: Krondorfer, Johannes K., et al.
Published: (2025)

Extending Nonlocal Kinetic Energy Density Functionals to Isolated Systems via a Density-Functional-Dependent Kernel
by: Sun, Liang, et al.
Published: (2025)

Massive Atomic Diversity: a compact universal dataset for atomistic machine learning
by: Mazitov, Arslan, et al.
Published: (2025)

Global Impact and Balancing Act: Deciphering the Effect of Fluorination on B1s Binding Energies in Fluorinated $h$-BN Nanosheets
by: Xiao, Yang, et al.
Published: (2023)

Insights into Ionic Diffusion in C-S-H Gel Pore from Molecular Dynamics Simulations: Spatial Distributions, Energy Barriers, and Structural Descriptor
by: Chen, Weiqiang, et al.
Published: (2025)

Atomic forces from correlation energy functionals based on the adiabatic-connection fluctuation-dissipation theorem
by: Contant, Damian, et al.
Published: (2025)

Quantum Vibronic Effects on the Excitation Energies of the Nitrogen-Vacancy Center in Diamond
by: Kundu, Arpan, et al.
Published: (2024)

Fast Evaluation of Unbiased Atomic Forces in ab initio Variational Monte Carlo via the Lagrangian Technique
by: Nakano, Kousuke, et al.
Published: (2025)

Cyclic- and helical-symmetry-adapted phonon formalism within density functional perturbation theory
by: Sharma, Abhiraj, et al.
Published: (2026)

Particle-Particle Random Phase Approximation for Predicting Correlated Excited States of Point Defects
by: Li, Jiachen, et al.
Published: (2024)

Multi-GPU RI-HF Energies and Analytic Gradients $-$ Towards High Throughput Ab Initio Molecular Dynamics
by: Stocks, Ryan, et al.
Published: (2024)

Locally Scaled Self-Interaction Corrected Energy Functionals with Complex Optimal Orbitals
by: John, Jukka, et al.
Published: (2026)

QE-CONVERSE: An open-source package for the Quantum ESPRESSO distribution to compute non-perturbatively orbital magnetization from first principles, including NMR chemical shifts and EPR parameters
by: Fioccola, Simone, et al.
Published: (2025)

Energy of a many-electron system in an ensemble ground-state, versus electron number and spin: piecewise-linearity and flat plane condition generalized
by: Goshen, Yuli, et al.
Published: (2023)

Efficient Treatment of Relativistic Effects with Periodic Density Functional Methods: Energies, Gradients, and Stress Tensors
by: Franzke, Yannick J., et al.
Published: (2023)

Improving XYG3-type Doubly Hybrid Approximation using Self-Interaction Corrected SCAN Density and Orbitals via the PZ-SIC Framework: the xDH@SCAN(SIC) Approach
by: Bi, Sheng, et al.
Published: (2024)

Cavity-Born Oppenheimer Approximation for Molecules and Materials via Electric Field Response
by: Bonini, John, et al.
Published: (2024)

Exploring the Convergence and Properties of Intrinsic Bond Orbitals in Solids
by: Wöckinger, Benjamin, et al.
Published: (2024)

Orbital-Engineered Altermagnetism in Two-Dimensional Square Lattices
by: Che, Yixuan, et al.
Published: (2026)

When Energy and Information Revolutions Meet 2D Janus
by: Zhang, Long, et al.
Published: (2025)

Estimating Energy Release in Metallized Composite Explosives Using the Taylor Model
by: Loiseau, Jason, et al.
Published: (2025)

Scalable Machine Learning Model for Energy Decomposition Analysis in Aqueous Systems
by: Tahmasbi, Hossein, et al.
Published: (2025)

Simple Hückel Molecular Orbital Theory for Möbius Carbon Nanobelts
by: Wang, Yang
Published: (2024)