:: Library Catalog

Cover Image

Saved in:

Bibliographic Details
Main Authors:	Schwalbe, Sebastian, Schulze, Wanja Timm, Trepte, Kai, Lehtola, Susi
Format:	Preprint
Published:	2024
Subjects:	Chemical Physics Computational Physics
Online Access:	https://arxiv.org/abs/2405.18394
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

eminus -- Pythonic electronic structure theory
by: Schulze, Wanja Timm, et al.
Published: (2024)

Effect of molecular and electronic geometries on the electronic density in FLO-SIC
by: Liebing, Simon, et al.
Published: (2022)

Importance profiles. Visualization of atomic basis set requirements
by: Lehtola, Susi
Published: (2023)

Reaching precise proton affinities in non-Born-Oppenheimer calculations
by: Nikkanen, Luukas, et al.
Published: (2025)

Systematic study of confinement induced effects on atomic electronic structure
by: Åström, Hugo, et al.
Published: (2024)

Insight on Gaussian basis set truncation errors in weak to intermediate magnetic fields with an approximate Hamiltonian
by: Åström, Hugo, et al.
Published: (2023)

Coupled-cluster pairing models for radicals with strong correlations
by: Lehtola, Susi, et al.
Published: (2025)

The rise and fall of stretched bond errors: Extending the analysis of Perdew-Zunger self-interaction corrections of reaction barrier heights beyond the LSDA
by: Singh, Yashpal, et al.
Published: (2026)

Atomic Ionization: sd energy imbalance and Perdew-Zunger self-interaction correction energy penalty in 3d atoms
by: Maniar, Rohan, et al.
Published: (2024)

Semi-Local Exchange-Correlation Approximations in Density Functional Theory
by: Tran, Fabien, et al.
Published: (2026)

Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities
by: Schattenberg, Caspar J., et al.
Published: (2023)

Density functional benchmark for quadruple hydrogen bonds
by: Ahmed, Usman, et al.
Published: (2025)

A Reusable Library for Second-Order Orbital Optimization Using the Trust Region Method
by: Greiner, Jonas, et al.
Published: (2025)

libwignernj: a reusable C/C++/Fortran/Python library for exact Wigner symbols and related coefficients
by: Lehtola, Susi
Published: (2026)

Direct free energy calculation from ab initio path integral Monte Carlo simulations of warm dense matter
by: Dornheim, Tobias, et al.
Published: (2024)

Atomic Confinement Potentials and the Generation of Numerical Atomic Orbitals
by: Åström, Hugo, et al.
Published: (2025)

Fermionic free energies from \textit{ab initio} path integral Monte Carlo simulations of fictitious identical particles
by: Dornheim, Tobias, et al.
Published: (2025)

Ab initio path integral Monte Carlo simulations of warm dense two-component systems without fixed nodes: structural properties
by: Dornheim, Tobias, et al.
Published: (2024)

Repulsive interatomic potentials calculated at three levels of theory
by: Nordlund, Kai, et al.
Published: (2025)

Applying the Liouville-Lanczos Method of Time-Dependent Density-Functional Theory to Warm Dense Matter
by: Moldabekov, Zhandos A., et al.
Published: (2025)

Review of the finite difference Hartree-Fock method for atoms and diatomic molecules, and its implementation in the x2dhf program
by: Kobus, Jacek, et al.
Published: (2024)

Reweighting Estimators for Density Response in Path Integral Monte Carlo: Applications to linear, nonlinear and cross-species density response
by: Svensson, Pontus, et al.
Published: (2026)

Ab initio density functional theory approach to warm dense hydrogen: from density response to electronic correlations
by: Moldabekov, Zhandos A., et al.
Published: (2025)

Ultrafast Heating Induced Suppression of $d$-band Dominance in the Electronic Excitation Spectrum of Cuprum
by: Moldabekov, Zhandos, et al.
Published: (2024)

Multiple Topology Replica Exchange of Expanded Ensembles (MT-REXEE) for Multidimensional Alchemical Calculations
by: Friedman, Anika J., et al.
Published: (2024)

OpenOrbitalOptimizer -- a reusable open source library for self-consistent field calculations
by: Lehtola, Susi, et al.
Published: (2025)

Spherical vs. Non-Spherical and Symmetry-Preserving vs. Symmetry-Breaking Densities of Open-Shell Atoms in Density Functional Theory
by: Chowdhury, Shah Tanvir ur Rahman, et al.
Published: (2021)

Information Entropy is a General-Purpose Collective Variable for Enhanced Sampling
by: Li, Xiangrui, et al.
Published: (2026)

Enhancing the Efficiency of Time-Dependent Density Functional Theory Calculations of Dynamic Response Properties
by: Moldabekov, Zhandos A., et al.
Published: (2025)

Breaking the Timescale Barrier: Generative Discovery of Conformational Free-Energy Landscapes and Transition Pathways
by: Tang, Chenyu, et al.
Published: (2025)

On the Origins of Spontaneous Spherical Symmetry-Breaking in Open-Shell Atoms Through Polymer Self-Consistent Field Theory
by: LeMaitre, Phil A., et al.
Published: (2022)

Symmetry Breaking in Chemical Systems: Engineering Complexity through Self-Organization and Marangoni Flows
by: Gore, Sangram, et al.
Published: (2024)

Reducing Weighted Ensemble Variance With Optimal Trajectory Management
by: Ryu, Won Hee, et al.
Published: (2025)

Simplification of the Fermi-Löwdin Self-Interaction Correction Method for Efficient Self-Interaction-Free Density Functional Calculations
by: Romero, Selim, et al.
Published: (2023)

Chemical potential of the warm dense electron gas from ab initio path integral Monte Carlo simulations
by: Dornheim, Tobias, et al.
Published: (2024)

Generalized density functional theory framework for the non-linear density response of quantum many-body systems
by: Moldabekov, Zhandos A., et al.
Published: (2025)

Computational Model for Predicting Particle Fracture During Electrode Calendering
by: Xu, Jiahui, et al.
Published: (2023)

CO2 Hydration at the Air-Water Interface: A Surface-Mediated 'In and Out' Mechanism
by: Brookes, Samuel G. H., et al.
Published: (2025)

Enabling Structure-Only Initialization and Out-of-Distribution Generalization in GNN-based Molecular Dynamics Simulators
by: Shteingolts, S. A., et al.
Published: (2026)

Symmetry enforced solution of the many-body Schrödinger equation with deep neural network
by: Li, Zhe, et al.
Published: (2024)