Cover Image

Sampling the reciprocal Coulomb potential in finite and anisotropic cells

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Schäfer, Tobias, Van Benschoten, William Z., Shepherd, James J., Grüneis, Andreas
Format:	Preprint
Published:	2023
Subjects:	Computational Physics Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

A Single Twist-Angle Selection Method for the Electronic Structure of Bilayer Materials
by: Baker, Ryan A., et al.
Published: (2026)

Understanding Discrepancies of Wavefunction Theories for Large Molecules
by: Schäfer, Tobias, et al.
Published: (2024)

Van-der-Waals exchange-correlation functionals and their high pressure and warm dense matter applications
by: Vorberger, Jan, et al.
Published: (2025)

An accurate and efficient framework for modelling the surface chemistry of ionic materials
by: Shi, Benjamin X., et al.
Published: (2024)

Low-rank compression of two-electron reduced density matrices
by: Atalar, Kemal, et al.
Published: (2026)

Exploiting correlations in multi-coincidence Coulomb explosion patterns for differentiating molecular structures using machine learning
by: Venkatachalam, Anbu Selvam, et al.
Published: (2025)

Connection between $GW$ and Extended Coupled Cluster
by: Tölle, Johannes, et al.
Published: (2026)

Orientation Reconstruction of Proteins using Coulomb Explosions
by: André, Tomas, et al.
Published: (2026)

A note on accurate pressure calculations of Coulomb systems with periodic boundary conditions
by: Li, Lei, et al.
Published: (2024)

Partial Orientation Retrieval of Proteins From Coulomb Explosions
by: André, Tomas, et al.
Published: (2024)

Ground-States for Metals from Converged Coupled Cluster Calculations
by: Schäfer, Tobias
Published: (2024)

Spectral finite-element formulation of the optimized effective potential method for atomic structure in the random phase approximation
by: Trivedi, Shubhang Krishnakant, et al.
Published: (2025)

Protein structure classification based on X-ray laser induced Coulomb explosion
by: André, Tomas, et al.
Published: (2024)

Infinite Boundary Terms and Pairwise Interactions: A Unified Framework for Periodic Coulomb Systems
by: Zhao, Yihao, et al.
Published: (2025)

Gauge symmetry, chirality and parity violation in four-particle systems: Coulomb's law as a universal molecular function
by: Van Hooydonk, G.
Published: (2000)

Enhanced Representation-Based Sampling for the Efficient Generation of Datasets for Machine-Learned Interatomic Potentials
by: Schäfer, Moritz René, et al.
Published: (2026)

Coupled-cluster theory for the ground state and for excitations
by: Grüneis, Andreas, et al.
Published: (2024)

Orbital distortion and parabolic channel effects transform minima in molecular ionization probabilities into maxima
by: Wahyutama, Imam S., et al.
Published: (2025)

Ultrafast photodissociation dynamics of dichloromethane on three-dimensional potential energy surfaces and its Coulomb explosion signature
by: Ding, Yijue
Published: (2025)

Modeling the time-resolved Coulomb explosion imaging of halomethane photodissociation with \textit{ab initio} potential energy curves
by: Ding, Yijue
Published: (2025)

Convolutional neural network approach to ion Coulomb crystal image analysis
by: Allsopp, James, et al.
Published: (2025)

An SO(3)-equivariant reciprocal-space neural potential for long-range interactions
by: Zhang, Lingfeng, et al.
Published: (2026)

Anti-Coulomb ion-ion interactions: a theoretical and computational study
by: Wills, Alec, et al.
Published: (2024)

Machine Learning for Polaritonic Chemistry: Accessing chemical kinetics
by: Schäfer, Christian, et al.
Published: (2023)

Machine learning electronic structure and atomistic properties from the external potential
by: Nigam, Jigyasa, et al.
Published: (2026)

Accurate nuclear quantum statistics on machine-learned classical effective potentials
by: Zaporozhets, Iryna, et al.
Published: (2024)

Reduction of finite-size effects for second-order Møller-Plesset perturbation theory with singularity subtraction
by: Quiton, Stephen Jon, et al.
Published: (2026)

Fully dynamic G3W2 self-energy for finite systems: Formulas and benchmark
by: Bruneval, Fabien, et al.
Published: (2024)

Optimized auxiliary functions for robust mitigation of finite-size errors in periodic hybrid density functional theory
by: Quiton, Stephen Jon, et al.
Published: (2025)

First-passage time to capture for diffusion in a 3D harmonic potential
by: Yuan, Tianyu, et al.
Published: (2025)

Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra
by: Xu, Nan, et al.
Published: (2023)

η-ensemble path integral Monte Carlo approach to the free energy of the warm dense electron gas and the uniform electron liquid
by: Dornheim, Tobias, et al.
Published: (2024)

NATPS: Nonadiabatic Transition Path Sampling Using Time-Reversible MASH Dynamics
by: Yang, Xiran, et al.
Published: (2026)

Leveraging active learning-enhanced machine-learned interatomic potential for efficient infrared spectra prediction
by: Bhatia, Nitik, et al.
Published: (2025)

Assessing many-body methods on the potential energy surface of the (H$_2$)$_2$ hydrogen dimer
by: Contant, Damian, et al.
Published: (2024)

Fragmentation in Coulomb explosion of hydrocarbon molecules
by: Taylor, Samuel S., et al.
Published: (2024)

On-the-fly ab initio semiclassical evaluation of vibronic spectra at finite temperature
by: Begušić, Tomislav, et al.
Published: (2020)

Universal bound states and resonances with Coulomb plus short-range potentials
by: Mochizuki, Shunta, et al.
Published: (2024)

Erfonium: A Hooke Atom with Soft Interaction Potential
by: Karwowski, Jacek, et al.
Published: (2023)

Performance assessment of the effective core potentials under the Fermionic neural network: first and second row elements
by: Wang, Mengsa, et al.
Published: (2024)