Imagen de Portada

Simulation of Radiation Chemistry by a One-Shot Hybrid Continuum / Monte Carlo Method

Fuente: arXiv

Guardado en:

Detalles Bibliográficos
Autores principales:	Perkins, Charlie Fynn, Webb, Marcus, Currell, Fred J.
Formato:	Preprint
Publicado:	2026
Materias:	Chemical Physics
Acceso en línea:	Acceder al recurso
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

Scalable Quantum Monte Carlo Method for Polariton Chemistry via Mixed Block Sparsity and Tensor Hypercontraction Method
por: Zhang, Yu
Publicado: (2025)

Shallow Electronic State Preparation for Quantum Chemistry with Quantum Monte Carlo Pre-Selection
por: Welling, Eline, et al.
Publicado: (2026)

Method-independent cusps for atomic orbitals in quantum Monte Carlo
por: Quady, Trine Kay, et al.
Publicado: (2024)

Benchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small Molecules
por: Sukurma, Z., et al.
Publicado: (2023)

Reducing the time-step errors in diffusion Monte Carlo
por: Anderson, Tyler A., et al.
Publicado: (2023)

Load-Balanced Diffusion Monte Carlo Method with Lattice Regularization
por: Nakano, Kousuke, et al.
Publicado: (2025)

CHEMSMART: Chemistry Simulation and Modeling Automation Toolkit for High-Efficiency Computational Chemistry Workflows
por: Zhang, Xinglong, et al.
Publicado: (2025)

Foundation Models for Atomistic Simulation of Chemistry and Materials
por: Yuan, Eric C. -Y., et al.
Publicado: (2025)

One-Shot Simulation of Static Disorder in Quantum Dynamics with Equilibrium Initial State via Matrix Product State Sampling
por: Zhang, Zhao, et al.
Publicado: (2025)

Excited states in auxiliary field quantum Monte Carlo
por: Mahajan, Ankit, et al.
Publicado: (2025)

Polaritonic Chemistry using the Density Matrix Renormalization Group Method
por: Matoušek, Mikuláš, et al.
Publicado: (2024)

Multi-Spectroscopic Method to Quantify Rapid Decomposition of an Organophosphate Simulant Using Reactive Materials as a Function of Metal Powder Chemistry and Temperature
por: Borah, Preetom, et al.
Publicado: (2025)

A Monte Carlo approach to bound Trotter error
por: Blunt, Nick S., et al.
Publicado: (2025)

QMeCha: quantum Monte Carlo package for fermions in embedding environments
por: Barborini, Matteo, et al.
Publicado: (2025)

Reducing the Cost of Energy Differences in Variational Monte Carlo with Spotlight Sampling
por: Bumann, Sonja, et al.
Publicado: (2025)

Forte: A Suite of Advanced Multireference Quantum Chemistry Methods
por: Evangelista, Francesco A., et al.
Publicado: (2024)

Electron-pair densities with time-dependent quantum Monte-Carlo
por: Christov, Ivan P.
Publicado: (2013)

QMCkl: A Kernel Library for Quantum Monte Carlo Applications
por: Slootman, Emiel, et al.
Publicado: (2025)

Auxiliary Field Quantum Monte Carlo for Electron-Photon Correlation
por: Weight, Braden M., et al.
Publicado: (2025)

Evaluating a quantum-classical quantum Monte Carlo algorithm with Matchgate shadows
por: Huang, Benchen, et al.
Publicado: (2024)

Quantum Simulations of Chemistry in First Quantization with any Basis Set
por: Georges, Timothy N., et al.
Publicado: (2024)

Systematic improvement of trial states in phaseless auxiliary-field quantum Monte Carlo
por: Kjønstad, Eirik F., et al.
Publicado: (2025)

SpinAdaptedSecondQuantization.jl 1.0 -- A Simple and Pedagogical Approach to Symbolic Quantum Chemistry
por: Lexander, Marcus T., et al.
Publicado: (2025)

Phaseless auxiliary-field quantum Monte Carlo method for cavity-QED matter systems
por: Weber, Lukas, et al.
Publicado: (2024)

Local Pseudopotential Unlocks the True Potential of Neural Network-based Quantum Monte Carlo
por: Fu, Weizhong, et al.
Publicado: (2025)

Partitioning the electronic wave function using deep variational Monte Carlo
por: Mezera, Matěj, et al.
Publicado: (2025)

Deep quantum Monte Carlo approach for polaritonic chemistry
por: Tang, Yifan, et al.
Publicado: (2025)

Hybrid Quantum Algorithms for Computational Chemistry: Application to the Pyridine-Li ion Complex
por: Ghasemi, Fatemeh, et al.
Publicado: (2026)

Size Extensive Auxiliary-Field Quantum Monte Carlo with Perturbative Coupled Cluster Trial Wavefunction
por: Zhang, Yichi, et al.
Publicado: (2026)

Exact tunneling splittings from path-integral hybrid Monte Carlo with enveloping bridging potentials
por: Wang, Yu-Chen, et al.
Publicado: (2026)

Self-Refinement of Auxiliary-Field Quantum Monte Carlo via Non-Orthogonal Configuration Interaction
por: Sukurma, Zoran, et al.
Publicado: (2025)

Accurate quantum Monte Carlo forces for machine-learned force fields: Ethanol as a benchmark
por: Slootman, Emiel, et al.
Publicado: (2024)

Enhancing PySCF-based Quantum Chemistry Simulations with Modern Hardware, Algorithms, and Python Tools
por: Pu, Zhichen, et al.
Publicado: (2025)

Optimizing excited states in quantum Monte Carlo: A reassessment of double excitations
por: Shepard, Stuart, et al.
Publicado: (2025)

Auxiliary-field quantum Monte Carlo method with quantum selected configuration interaction
por: Yoshida, Yuichiro, et al.
Publicado: (2025)

Rapidly convergent quantum Monte Carlo using a Chebyshev projector
por: Zhao, Zijun, et al.
Publicado: (2024)

Automated Quantum Chemistry Code Generation with the p$^\dagger$q Package
por: Liebenthal, Marcus D., et al.
Publicado: (2025)

Reweighting scheme for the calculation of grand-canonical expectation values in quantum Monte Carlo simulations with a fermion sign problem
por: Hamann, Paul, et al.
Publicado: (2025)

Quantum Chemistry Simulation of Dibenzothiophene for Asphalt Aging Analysis
por: Tailor, Om
Publicado: (2025)

The Effect of a Knot on the Thermal Stability of Protein MJ0366: Insights from Molecular Dynamics and Monte Carlo Simulations
por: Begun, A. M., et al.
Publicado: (2024)