Cover Image

Reduction of finite-size effects for second-order Møller-Plesset perturbation theory with singularity subtraction

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Quiton, Stephen Jon, Pottecher, Juan D. F., Head-Gordon, Martin, Lin, Lin
Format:	Preprint
Published:	2026
Subjects:	Computational Physics Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

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

Constrained nuclear-electronic orbital second-order Moller-Plesset perturbation theory
by: Tucker, Gabrielle B., et al.
Published: (2026)

Strong coupling Møller-Plesset perturbation theory
by: Moutaoukal, Yassir El, et al.
Published: (2025)

Assessment of random-phase approximation and second order Møller-Plesset perturbation theory for many-body interactions in solid ethane, ethylene, and acetylene
by: Pham, Khanh Ngoc, et al.
Published: (2024)

The Staggered Mesh Method: Accurate Exact Exchange towards the Thermodynamic Limit for Solids
by: Quiton, Stephen Jon, et al.
Published: (2024)

Prediction of the inner-shell contribution to the correlation energy through DLPNO-CEPA/1 and Scaled same-spin second order Møller-Plesset perturbation theory
by: Sánchez, Hernán R.
Published: (2019)

Variational Lang-Firsov approach plus Møller-Plesset perturbation theory with applications to ab initio polariton chemistry
by: Cui, Zhi-Hao, et al.
Published: (2023)

The Møller-Plesset Adiabatic Connection at Large Coupling Strengths for Open-shell Systems
by: Daas, Kimberly J., et al.
Published: (2024)

Analytic Computation of Vibrational Circular Dichroism Spectra Using Second-Order Møller-Plesset Perturbation Theory
by: Shumberger, Brendan M., et al.
Published: (2025)

Simulation of Vibrational Circular Dichroism Spectra Using Second-Order Møller-Plesset Perturbation Theory and Configuration Interaction Doubles
by: Shumberger, Brendan M., et al.
Published: (2024)

Using Matrix-Free Tensor-Network Optimizations to Construct a Reduced-Scaling and Robust Second-Order Møller-Plesset Theory
by: Pierce, Karl, et al.
Published: (2025)

Extending orbital-optimized density functional theory to L-edge XPS and beyond: Spin-orbit coupling via non-orthogonal quasi-degenerate perturbation theory
by: Kang, Richard, et al.
Published: (2025)

A static quantum embedding scheme based on coupled cluster theory
by: Shee, Avijit, et al.
Published: (2024)

Reaching for the performance limit of hybrid density functional theory for molecular chemistry
by: Liang, Jiashu, et al.
Published: (2026)

NMR Chemical Shift Computations at Second-Order Møller-Plesset Perturbation Theory Using Gauge-Including Atomic Orbitals and Cholesky-Decomposed Two-Electron Integrals
by: Burger, Sophia, et al.
Published: (2021)

Consistent inclusion of triple substitutions within a coupled cluster based static quantum embedding theory
by: Shee, Avijit, et al.
Published: (2026)

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

Gold-Standard Chemical Database 137 (GSCDB137): A diverse set of accurate energy differences for assessing and developing density functionals
by: Liang, Jiashu, et al.
Published: (2025)

Completely Multipolar Model for Many-Body Water-Ion and Ion-Ion Interactions
by: Heindel, J. P., et al.
Published: (2024)

An algorithm for atom-centered lossy compression of the atomic orbital basis in density functional theory calculations
by: Lara, Anthony O., et al.
Published: (2025)

Generalization of one-center non orthogonal configuration interaction singles to open shell singlet reference states: Theory and application to valence-core pump-probe states in acetylacetone
by: Arias-Martinez, Juan E., et al.
Published: (2023)

Near Equivalence of Polarizability and Bond Order Flux Metrics for Describing Covalent Bond Rearrangements
by: Kim, Lukas, et al.
Published: (2024)

Renormalization group approach to second-order Green's function theory
by: Krieger, Joshua, et al.
Published: (2025)

The Conundrum of Diffuse Basis Sets: A Blessing for Accuracy yet a Curse for Sparsity
by: Laqua, Henryk, et al.
Published: (2025)

Can Charge Transfer Across C-H...O Hydrogen Bonds Stabilize Oil Droplets in Water?
by: Zhao, Ruoqi, et al.
Published: (2025)

Quantum-centric strong and dynamical electron correlation: A resource-efficient second-order $N$-electron valence perturbation theory formulation for near-term quantum devices
by: Fitzpatrick, Aaron, et al.
Published: (2024)

Teachers that teach the irrelevant: Pre-training machine learned interaction potentials with classical force fields for robust molecular dynamics simulations
by: Yuan, Eric C. -Y., et al.
Published: (2025)

An improved guess for the variational calculation of charge-transfer excitations in large systems
by: Bogo, Nicola, et al.
Published: (2025)

The Role of Spin-Orbit Coupling on the Linear Absorption Spectrum and Intersystem Crossing Rate Coefficients of Ruthenium Polypyridyl Dyes
by: Talbot, Justin J., et al.
Published: (2024)

Simulation of the total energy of a triatomic silicon cluster in the first order of perturbation theory
by: Koshcheev, V. P., et al.
Published: (2025)

Completely Multipolar Model as a General Framework for Many-Body Interactions as Illustrated for Water
by: Heindel, Joseph P., et al.
Published: (2024)

Real-time propagation of adaptive sampling selected configuration interaction wave function
by: Shee, Avijit, et al.
Published: (2024)

Measurement of Coherent Vibrational Dynamics with X-ray Transient Absorption Spectroscopy Simultaneously at the Carbon K- and Chlorine L$_{2,3}$- Edges
by: Ross, Andrew D., et al.
Published: (2024)

Attaining high accuracy for charge-transfer excitations in non-covalent complexes at second-order perturbation cost: the importance of state-specific self-consistency
by: Tran, Nhan Tri, et al.
Published: (2024)

Spin parameter optimization for spin-polarized extended tight-binding methods
by: Moradi, Siyavash, et al.
Published: (2024)

The Interplay of Pauli Repulsion, Electrostatics, and Field Inhomogeneity for Blueshifting and Redshifting Vibrational Probe Molecules
by: LaCour, R. Allen, et al.
Published: (2026)

The Role of Charge in Microdroplet Redox Chemistry
by: Heindel, Joseph P., et al.
Published: (2024)

Improved Treatment of 1-4 interactions in Force Fields for Molecular Dynamics Simulations
by: Abdullah, Aalim S., et al.
Published: (2025)

Spin-free exact two-component linear response coupled cluster theory for estimation of frequency-dependent second-order property
by: Chakraborty, Sudipta, et al.
Published: (2024)

Symmetry-based perturbation theory for electronic structure calculations
by: Nishimura, Hiromichi, et al.
Published: (2026)