Cover Image

Variational Lang-Firsov approach plus Møller-Plesset perturbation theory with applications to ab initio polariton chemistry

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Cui, Zhi-Hao, Mandal, Arkajit, Reichman, David R.
Format:	Preprint
Published:	2023
Subjects:	Chemical Physics Materials Science Computational Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

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

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

Simulating anharmonic vibrational polaritons beyond the long wavelength approximation
by: Jasrasaria, Dipti, 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)

Towards Accurate Mixed Quantum Classical Simulations of Vibrational Polaritonic Chemistry
by: Hasyim, Muhammad R., et al.
Published: (2025)

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)

Investigating the Collective Nature of Cavity Modified Chemical Kinetics under Vibrational Strong Coupling
by: Lindoy, Lachlan P., et al.
Published: (2024)

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)

Efficient calculation of unbiased atomic forces in ab initio Variational Monte Carlo
by: Nakano, Kousuke, 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)

Mixed Quantum-Classical Methods for Polaron Spectral Functions
by: Nguyen, Haimi, et al.
Published: (2025)

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

A comprehensive theory for relativistic polaritonic chemistry: a four components ab initio treatment of molecular systems coupled to quantum fields
by: Thiam, Guillaume, et al.
Published: (2024)

Theory of interaction-induced charge order in CrSBr
by: Cui, Zhi-Hao, et al.
Published: (2025)

Microscopic Theory of Polaron-Polariton Dispersion and Propagation
by: Blackham, Logan, et al.
Published: (2025)

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

A combined statistical mechanical and ab initio approach to understanding H2O/CO2 co-adsorption in mmen-Mg2(dobpdc)
by: Owens, Jonathan R., et al.
Published: (2025)

Many-body $GW$ calculations with very large scale polarizable environments made affordable: a fully ab initio QM/QM approach
by: Amblard, David, et al.
Published: (2023)

Full ab initio atomistic approach for morphology prediction of hetero-integrated crystals: A confrontation with experiments
by: Chandrasekharan, Sreejith Pallikkara, et al.
Published: (2025)

Benchmarking the Exponential Ansatz for the Holstein model
by: Yang, Junjie, et al.
Published: (2024)

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)

The phase stability of large-size nanoparticle alloy catalysts at ab initio quality using a nearsighted force-training approach
by: Zeng, Cheng, et al.
Published: (2023)

From many-body ab initio to effective excitonic models: a versatile mapping approach including environmental embedding effects
by: Rodríguez-Mayorga, Mauricio, et al.
Published: (2024)

Dissipative ground state preparation in ab initio electronic structure theory
by: Li, Hao-En, et al.
Published: (2024)

Crystallographic control of hydrogen ingress in bcc-Iron: Insights from ab initio simulations
by: Meier, Lukas, et al.
Published: (2025)

Comparison between first-principles supercell calculations of polarons and the ab initio polaron equations
by: Dai, Zhenbang, et al.
Published: (2025)

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)

Bayesian perspectives for quantum states and application to ab initio quantum chemistry
by: Rath, Yannic, et al.
Published: (2025)

Ab initio surface chemistry with chemical accuracy
by: Ye, Hong-Zhou, et al.
Published: (2023)

TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods
by: Nakano, Kousuke, et al.
Published: (2023)

Crystal orbital overlap population based on all-electron ab initio simulation with numeric atom-centered orbitals and its application to chemical-bonding analysis in Li-intercalated layered materials
by: Takahara, Izumi, et al.
Published: (2024)

Atomistic insights on prebiotic phosphorylation of methanol from Schreibersite (Fe2NiP) corrosion: ab-initio computational study
by: Pantaleone, Stefano, et al.
Published: (2025)

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)

Atomistic understanding of hydrogen coverage on RuO2(110) surface under electrochemical conditions from ab initio statistical thermodynamics
by: Zhang, Lei, et al.
Published: (2024)

A quantum chemistry approach to linear vibro-polaritonic IR spectra with perturbative electron-photon correlation
by: Fischer, Eric W., et al.
Published: (2024)

On-the-Fly Cavity-Molecular Dynamics of Vibrational Polaritons
by: Wickramasinghe, Sachith, et al.
Published: (2025)

CO2 adsorption mechanisms in hydrated silica nanopores: Insights from grand canonical Monte Carlo to classical and ab initio molecular dynamics
by: Shi, Jihong, et al.
Published: (2025)

Self-learning path integral hybrid Monte Carlo with mixed ab initio and machine learning potentials for modeling nuclear quantum effects in water
by: Thomsen, Bo, et al.
Published: (2024)

Neural network backflow for ab-initio quantum chemistry
by: Liu, An-Jun, et al.
Published: (2024)

Upscaling from ab initio atomistic simulations to electrode scale: The case of manganese hexacyanoferrate, a cathode material for Na-ion batteries
by: Yang, Yuan-Chi, et al.
Published: (2025)