Systematic improvement of trial states in phaseless auxiliary-field quantum Monte Carlo
Fuente:
arXiv
Saved in:
| Main Authors: | Kjønstad, Eirik F., Damour, Yann, Sharma, Sandeep, Chan, Garnet Kin-Lic |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Can phaseless auxiliary-field quantum Monte Carlo with broken symmetry trials describe iron-sulfur clusters?
by: Kjønstad, Eirik F., et al.
Published: (2026)
by: Kjønstad, Eirik F., et al.
Published: (2026)
Excited states in auxiliary field quantum Monte Carlo
by: Mahajan, Ankit, et al.
Published: (2025)
by: Mahajan, Ankit, et al.
Published: (2025)
Differentiable quantum chemistry with PySCF for molecules and materials at the mean-field level and beyond
by: Zhang, Xing, et al.
Published: (2022)
by: Zhang, Xing, et al.
Published: (2022)
Quantum chemistry, classical heuristics, and quantum advantage
by: Chan, Garnet Kin-Lic
Published: (2024)
by: Chan, Garnet Kin-Lic
Published: (2024)
Size Extensive Auxiliary-Field Quantum Monte Carlo with Perturbative Coupled Cluster Trial Wavefunction
by: Zhang, Yichi, et al.
Published: (2026)
by: Zhang, Yichi, et al.
Published: (2026)
Stochastic tensor contraction for quantum chemistry
by: Sun, Jiace, et al.
Published: (2026)
by: Sun, Jiace, et al.
Published: (2026)
Accurate QM/MM Molecular Dynamics for Periodic Systems in \textsc{GPU4PySCF} with Applications to Enzyme Catalysis
by: Li, Chenghan, et al.
Published: (2024)
by: Li, Chenghan, et al.
Published: (2024)
Convergence Analysis of the Stochastic Resolution of Identity: Comparing Hutchinson to Hutch++ for the Second-Order Green's Function
by: Mejía, Leopoldo, et al.
Published: (2024)
by: Mejía, Leopoldo, et al.
Published: (2024)
Predictive Free Energy Simulations Through Hierarchical Distillation of Quantum Hamiltonians
by: Li, Chenghan, et al.
Published: (2025)
by: Li, Chenghan, et al.
Published: (2025)
Nuclear gradients from auxiliary-field quantum Monte Carlo and their application in geometry optimization and transition state search
by: Kurian, Jo S., et al.
Published: (2026)
by: Kurian, Jo S., et al.
Published: (2026)
Coupled-Cluster Imaginary-Time Evolution and the Coupled-Cluster Energy Variance
by: Ai, Yuhang, et al.
Published: (2026)
by: Ai, Yuhang, et al.
Published: (2026)
General Quantum Alchemical Free Energy Simulations via Hamiltonian Interpolation
by: Li, Chenghan, et al.
Published: (2024)
by: Li, Chenghan, et al.
Published: (2024)
A scalable route to first-order response properties with correlated sampling phaseless auxiliary-field quantum Monte Carlo
by: Otis, Leon, et al.
Published: (2025)
by: Otis, Leon, et al.
Published: (2025)
Selecting optimal unrestricted Hartree-Fock trial wavefunctions for phaseless auxiliary-field quantum Monte Carlo: Accuracy and limitations in modeling three iron-sulfur clusters
by: Danilov, Don, et al.
Published: (2026)
by: Danilov, Don, et al.
Published: (2026)
Beyond CCSD(T) accuracy at lower scaling with auxiliary field quantum Monte Carlo
by: Mahajan, Ankit, et al.
Published: (2024)
by: Mahajan, Ankit, et al.
Published: (2024)
Understanding failures in electronic structure methods arising from the geometric phase effect
by: Kjønstad, Eirik F., et al.
Published: (2024)
by: Kjønstad, Eirik F., et al.
Published: (2024)
Determining minimum energy conical intersections by enveloping the seam: exploring ground and excited state intersections in coupled cluster theory
by: Angelico, Sara, et al.
Published: (2024)
by: Angelico, Sara, et al.
Published: (2024)
Coupled Lindblad pseudomode theory for simulating open quantum systems
by: Huang, Zhen, et al.
Published: (2025)
by: Huang, Zhen, et al.
Published: (2025)
Analytical evaluation of ground state gradients in quantum electrodynamics coupled cluster theory
by: Lexander, Marcus Takvam, et al.
Published: (2024)
by: Lexander, Marcus Takvam, et al.
Published: (2024)
Generalized coupled cluster theory for ground and excited state intersections
by: Rossi, Federico, et al.
Published: (2024)
by: Rossi, Federico, et al.
Published: (2024)
Tensor network influence functionals in the continuous-time limit: connections to quantum embedding, bath discretization, and higher-order time propagation
by: Park, Gunhee, et al.
Published: (2024)
by: Park, Gunhee, et al.
Published: (2024)
Coupled cluster theory for nonadiabatic dynamics: nuclear gradients and nonadiabatic couplings in similarity constrained coupled cluster theory
by: Kjønstad, Eirik F., et al.
Published: (2024)
by: Kjønstad, Eirik F., et al.
Published: (2024)
Benchmarking quantum trial wavefunctions for phaseless auxiliary-field quantum Monte Carlo
by: Rofougaran, Rod, et al.
Published: (2026)
by: Rofougaran, Rod, et al.
Published: (2026)
Towards Excitations and Dynamical Quantities in Correlated Lattices with Density Matrix Embedding Theory
by: Li, Shuoxue, et al.
Published: (2025)
by: Li, Shuoxue, et al.
Published: (2025)
Quantum Many-Body Linear Algebra, Hamiltonian Moments, and a Coupled Cluster Inspired Framework
by: Ai, Yuhang, et al.
Published: (2025)
by: Ai, Yuhang, et al.
Published: (2025)
Introducing GPU-acceleration into the Python-based Simulations of Chemistry Framework
by: Li, Rui, et al.
Published: (2024)
by: Li, Rui, et al.
Published: (2024)
Phaseless auxiliary-field quantum Monte Carlo method for cavity-QED matter systems
by: Weber, Lukas, et al.
Published: (2024)
by: Weber, Lukas, et al.
Published: (2024)
Performant Automatic Differentiation of Local Coupled Cluster Theories: Response Properties and Ab Initio Molecular Dynamics
by: Zhang, Xing, et al.
Published: (2024)
by: Zhang, Xing, et al.
Published: (2024)
Quasi-Lindblad pseudomode theory for open quantum systems
by: Park, Gunhee, et al.
Published: (2024)
by: Park, Gunhee, et al.
Published: (2024)
Exploring the design space of machine-learning models for quantum chemistry with a fully differentiable framework
by: Suman, Divya, et al.
Published: (2025)
by: Suman, Divya, et al.
Published: (2025)
Similarity Constrained CC2 for Efficient Coupled Cluster Nonadiabatic Dynamics
by: Stoll, Leo, et al.
Published: (2025)
by: Stoll, Leo, et al.
Published: (2025)
Efficient Implementation of the Random Phase Approximation with Domain-based Local Pair Natural Orbitals
by: Liang, Yu Hsuan, et al.
Published: (2024)
by: Liang, Yu Hsuan, et al.
Published: (2024)
Statistical mechanics in continuous space with tensor network methods
by: Park, Gunhee, et al.
Published: (2026)
by: Park, Gunhee, et al.
Published: (2026)
Towards an exact electronic quantum many-body treatment of Kondo correlation in magnetic impurities
by: Zhu, Tianyu, et al.
Published: (2024)
by: Zhu, Tianyu, et al.
Published: (2024)
Accurate crystal field Hamiltonians of single-ion magnets at mean-field cost
by: Peng, Linqing, et al.
Published: (2025)
by: Peng, Linqing, et al.
Published: (2025)
Classical solution of the FeMo-cofactor model to chemical accuracy and its implications
by: Zhai, Huanchen, et al.
Published: (2026)
by: Zhai, Huanchen, et al.
Published: (2026)
Implementation of the multigrid Gaussian-Plane-Wave algorithm with GPU acceleration in PySCF
by: Li, Rui, et al.
Published: (2026)
by: Li, Rui, et al.
Published: (2026)
Tensor Network Loop Cluster Expansions for Quantum Many-Body Problems
by: Gray, Johnnie, et al.
Published: (2025)
by: Gray, Johnnie, et al.
Published: (2025)
Benchmarking the Exponential Ansatz for the Holstein model
by: Yang, Junjie, et al.
Published: (2024)
by: Yang, Junjie, et al.
Published: (2024)
Stochastically accelerated perturbative triples correction in coupled cluster calculations
by: Damour, Yann, et al.
Published: (2024)
by: Damour, Yann, et al.
Published: (2024)
Similar Items
-
Can phaseless auxiliary-field quantum Monte Carlo with broken symmetry trials describe iron-sulfur clusters?
by: Kjønstad, Eirik F., et al.
Published: (2026) -
Excited states in auxiliary field quantum Monte Carlo
by: Mahajan, Ankit, et al.
Published: (2025) -
Differentiable quantum chemistry with PySCF for molecules and materials at the mean-field level and beyond
by: Zhang, Xing, et al.
Published: (2022) -
Quantum chemistry, classical heuristics, and quantum advantage
by: Chan, Garnet Kin-Lic
Published: (2024) -
Size Extensive Auxiliary-Field Quantum Monte Carlo with Perturbative Coupled Cluster Trial Wavefunction
by: Zhang, Yichi, et al.
Published: (2026)