Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Log inSign up
Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Blog
Job Board
Q3AS

© 2026 Aqora Quantum S.A.S.

TermsPrivacyLegal Notice

arXiv:2607.06044

Full Uncertainty Quantification of Sign-Problem-Free Quantum Monte Carlo Methods and Nuclear Lattice Effective Field Theory Benchmarks

Zhong-Wang Niu, Bing-Nan Lu, Shuang Zhang, Yuan-Zhuo Ma, Serdar Elhatisari, Dean Lee, Ulf-G. Meißner

Published Jul 7, 2026• 0 citations
arXivHTMLPDF

Abstract

Sign-problem-free quantum Monte Carlo (QMC) methods provide one of the few polynomial-scaling routes to controlled, nonperturbative benchmarks of medium-mass and heavy nuclei. We present a detailed uncertainty analysis of the recently developed sign-problem-free spin-orbit lattice action LAT-OPT1 and use it to benchmark nuclear lattice effective field theory (NLEFT). We quantify various systematic uncertainties, finding that the cumulative many-body computational uncertainty in ground-state energies of doubly magic nuclei up to $^{100}$Sn is well below the percent level. In response to recent criticism of NLEFT benchmarks, we also revisit the relation between lattice transfer matrices, lattice Hamiltonians, Hartree--Fock variational bounds, finite-box and thermodynamic-limit calculations, and the continuum-limit behavior of regulated lattice interactions. We identify several conceptual and technical errors in the analysis of Ref.~\cite{Rothman2026_NuLattice}. These include (i) the comparison of inequivalent lattice transfer-matrix and lattice-Hamiltonian calculations, (ii) an inconsistent determination of correlation energies from comparisons of Hartree--Fock and full ground-state calculations with different boundary conditions, (iii) the attribution of nuclear saturation to lattice artifacts rather than to nonlocal smearing of interactions, a mechanism that can be demonstrated in continuous space, and (iv) an incorrect renormalization of short-range two-body interactions in the continuum limit. When the same regulated lattice theory, renormalization prescription, and finite-volume boundary conditions are used consistently and analyzed properly, the reported discrepancies and concerns about the corresponding published NLEFT results are resolved.

DOI
10.48550/arxiv.2607.06044

Related papers

A phase-free quantum Monte Carlo method for the nuclear shell model

J. Bonnard, Olivier Juillet

The shell model provides a powerful framework for nuclear structure calculations. The nucleons beyond an inert magic core are confined in a valence shell and interact through an effective two-body potential generally determined from the G-matrix method. However, the applicability of the shell model remains limited by the exponential growth of the many-body space with the number of valence nucleons and with the size of the one-body space. The quantum Monte Carlo (QMC) methods may thus be considered as a potentially attractive alternative to the direct diagonalization of the Hamiltonian matrix. The many-body problem is indeed reduced to a set of stochastic one-body problems describing independent particles in a fluctuating external field. Up to date, the QMC approaches of the shell model lead to the ground-state and the thermodynamic properties, but a detailed spectroscopy of nuclei is not reachable. Furthermore, they suffer from a common pathology of fermionic QMC methods, namely the sign/phase problem, which strongly contaminates the convergence of the calculation. In this context, we will present a new QMC method, providing the "yrast spectroscopy" of nuclei, and in which the sign/phase problem is managed through the constrained path approximation that is widely used in the ab initio nuclear calculations and in condensed matter physics.

•Jan 1, 2012•0 citations

Full Configuration Interaction Quantum Monte Carlo for Accurate $\textit{Ab Initio}$ Nuclear Structure Calculations

Rongzhe Hu, Furong Xu, B. S. Hu +1 more

We introduce novel full configuration interaction quantum Monte Carlo (FCIQMC) as an accurate many-body solver for $\textit{ab initio}$ nuclear structure calculations. This stochastic approach directly samples the exact wave function in the full configuration space, enabling high-fidelity treatment of high-order many-body correlations in strongly interacting nuclear systems. Using interactions from chiral effective field theory, we have computed ground-state energies and charge radii of $^4$He, $^8$Be, $^{12}$C and $^{16}$O with sub-percent-level many-body uncertainties. These results establish FCIQMC as a stochastic full-configuration-space solver capable of treating systems beyond the reach of the conventional no-core shell model, and as an accurate benchmark for truncated many-body expansion methods.

arXiv:2606.22341•Jun 21, 2026•0 citations

Electronic structure quantum Monte Carlo

Michal Bajdich, Luboš Mitáš

Electronic structure quantum Monte Carlo Quantum Monte Carlo (QMC) is an advanced simulation methodology for studies of manybody quantum systems. The QMC approaches combine analytical insights with stochastic computational techniques for efficient solution of several classes of important many-body problems such as the stationary Schrödinger equation. QMC methods of various flavors have been applied to a great variety of systems spanning continuous and lattice quantum models, molecular and condensed systems, BEC-BCS ultracold condensates, nuclei, etc. In this review, we focus on the electronic structure QMC, i.e., methods relevant for systems described by the electron-ion Hamiltonians. Some of the key QMC achievements include direct treatment of electron correlation, accuracy in predicting energy differences and favorable scaling in the system size. Calculations of atoms, molecules, clusters and solids have demonstrated QMC applicability to real systems with hundreds of electrons while providing 90-95% of the correlation energy and energy differences typically within a few percent of experiments. Advances in accuracy beyond these limits are hampered by the so-called fixed-node approximation which is used to circumvent the notorious fermion sign problem. Many-body nodes of fermion states and their properties have therefore become one of the important topics for further progress in predictive power and efficiency of QMC calculations. Some of our recent results on the wave function nodes and related nodal domain topologies will be briefly reviewed. This includes analysis of few-electron systems and descriptions of exact and approximate nodes using transformations and projections of the highly-dimensional nodal hypersurfaces into the 3D space. Studies of fermion nodes offer new insights into topological properties of eigenstates such as explicit demonstrations that generic fermionic ground states exhibit the minimal number of two nodal domains. Recently proposed trial wave functions based on Pfaffians with pairing orbitals are presented and their nodal properties are tested in calculations of first row atoms and molecules. Finally, backflow "dressed" coordinates are introduced as another possibility for capturing correlation effects and for decreasing the fixed-node bias.

arXiv:1008.2369•Acta Physica Slovaca Reviews and Tutorials•Apr 1, 2009•33 citations

Perturbative Quantum Monte Carlo Method for Nuclear Physics

Bing-Nan Lu, Ning Li, Serdar Elhatisari +3 more

While first order perturbation theory is routinely used in quantum Monte Carlo (QMC) calculations, higher-order terms present significant numerical challenges. We present a new approach for computing perturbative corrections in projection QMC calculations. We demonstrate the method by computing nuclear ground state energies up to second order for a realistic chiral interaction. We calculate the binding energies of several light nuclei up to ^{16}O by expanding the Hamiltonian around the Wigner SU(4) limit and find good agreement with data. In contrast to the natural ordering of the perturbative series, we find remarkably large second-order energy corrections. This occurs because the perturbing interactions break the symmetries of the unperturbed Hamiltonian. Our method is free from the sign problem and can be applied to QMC calculations for many-body systems in nuclear physics, condensed matter physics, ultracold atoms, and quantum chemistry.

arXiv:2111.14191•Physical Review Letters•Jun 14, 2022•34 citations

Auxiliary-Field Quantum Monte Carlo Calculations of Excited States and Strongly Correlated Systems

S. Zhang

to develop quantum Monte Carlo (QMC) approaches for excited states and for more systematic and accurate treatment of ground states of strongly correlated sytems and heavier elements. We use the auxiliary-field quantum Monte Carlo (AFQMC) framework, which is a many-body total energy method that looks like many coupled mean-field calculations. I will discuss this method’s relations and dierences with traditional density-functional and quantum chemistry methods, and with other forms of QMC. The AFQMC method uses importance-sampled random walks in the space of nonorthogonal Slater determinants to project out the many-body ground state, or excited state. The random walks are constrained by a trial wave function (TWF) to remove the so-called sign problem, giving approximate (but non-perturbative) results. With singledeterminant TWFs from Hartree-Fock or density-functional theory (DFT), this approach can be thought of as a post-DFT method with no parameter. In this form, the accuracy is typically comparable to the quantum chemistry coupled-cluster CCSD(T) method near equilibrium geometries, and better than CCSD(T) when bonds are stretched. The computational cost of AFQMC scales as N 3 with characteristic size of the system. Its accuracy can be further improved at the cost of increased computing (releasing the constraint) or better TWF. With AFQMC, we can systematically target selected orbitals to correlate. This allows many-body calculations in solids with a frozen core, with down-folded Hamiltonians, or possibly embeded in a DFT calculations to extend scales. Results from a few on-going applications will be presented, including band structures in simple solids, magnetic phases in MnO, and Cobalt adsoption on graphene.

•Jan 1, 2012•0 citations

Worldline Monte Carlo method for few-body nuclear physics

Shailesh Chandrasekharan A, Son T. Nguyen, Thomas R. Richardson

In this work we introduce a worldline-based fermion Monte Carlo algorithm for studying few body quantum mechanics of self-interacting fermions in the Hamiltonian lattice formulation. Our motivation to construct the method comes from our interest in studying renormalization of chiral nuclear effective-field theory with lattice regularization. In particular we wish to apply our method to compute the lattice spacing dependence of local lattice interactions as we take the continuum limit of the lattice theory. Our algorithm can compute matrix elements of the operator $exp(\ensuremath{-}\ensuremath{\beta}H)$, where $H$ is the lattice Hamiltonian and $\ensuremath{\beta}$ is a free real parameter. These elements help us compute deep bound states that are well separated from scattering states even at values of $\ensuremath{\beta}$ which are not very large. Computing these bound-state energies accurately can help us study renormalization of the lattice theory. In addition to developing the algorithm, in this work we also introduce a finite-volume renormalization scheme for the lattice Hamiltonian of the leading pionless effective-field theory and show how it would work in the one- and two-body sectors.

arXiv:2402.15377•Physical Review C•Aug 14, 2024•4 citations
Sign-problem-free quantum Monte Carlo (QMC) methods provide one of the few polynomial-scaling routes to controlled, nonperturbative benchmarks of medium-mass and heavy nuclei. We present a detailed uncertainty analysis of the recently developed sign-problem-free spin-orbit lattice action LAT-OPT1 and use it to benchmark nuclear lattice effective field theory (NLEFT). We quantify various systematic uncertainties, finding that the cumulative many-body computational uncertainty in ground-state energies of doubly magic nuclei up to 100^{100}100Sn is well below the percent level. In response to recent criticism of NLEFT benchmarks, we also revisit the relation between lattice transfer matrices, lattice Hamiltonians, Hartree--Fock variational bounds, finite-box and thermodynamic-limit calculations, and the continuum-limit behavior of regulated lattice interactions. We identify several conceptual and technical errors in the analysis of Ref.~\cite{Rothman2026_NuLattice}. These include (i) the comparison of inequivalent lattice transfer-matrix and lattice-Hamiltonian calculations, (ii) an inconsistent determination of correlation energies from comparisons of Hartree--Fock and full ground-state calculations with different boundary conditions, (iii) the attribution of nuclear saturation to lattice artifacts rather than to nonlocal smearing of interactions, a mechanism that can be demonstrated in continuous space, and (iv) an incorrect renormalization of short-range two-body interactions in the continuum limit. When the same regulated lattice theory, renormalization prescription, and finite-volume boundary conditions are used consistently and analyzed properly, the reported discrepancies and concerns about the corresponding published NLEFT results are resolved.
The shell model provides a powerful framework for nuclear structure calculations. The nucleons beyond an inert magic core are confined in a valence shell and interact through an effective two-body potential generally determined from the G-matrix method. However, the applicability of the shell model remains limited by the exponential growth of the many-body space with the number of valence nucleons and with the size of the one-body space. The quantum Monte Carlo (QMC) methods may thus be considered as a potentially attractive alternative to the direct diagonalization of the Hamiltonian matrix. The many-body problem is indeed reduced to a set of stochastic one-body problems describing independent particles in a fluctuating external field. Up to date, the QMC approaches of the shell model lead to the ground-state and the thermodynamic properties, but a detailed spectroscopy of nuclei is not reachable. Furthermore, they suffer from a common pathology of fermionic QMC methods, namely the sign/phase problem, which strongly contaminates the convergence of the calculation. In this context, we will present a new QMC method, providing the "yrast spectroscopy" of nuclei, and in which the sign/phase problem is managed through the constrained path approximation that is widely used in the ab initio nuclear calculations and in condensed matter physics.
Full Configuration Interaction Quantum Monte Carlo for Accurate Ab Initio\textit{Ab Initio}Ab Initio Nuclear Structure Calculations
We introduce novel full configuration interaction quantum Monte Carlo (FCIQMC) as an accurate many-body solver for ab initio\textit{ab initio}ab initio nuclear structure calculations. This stochastic approach directly samples the exact wave function in the full configuration space, enabling high-fidelity treatment of high-order many-body correlations in strongly interacting nuclear systems. Using interactions from chiral effective field theory, we have computed ground-state energies and charge radii of 4^44He, 8^88Be, 12^{12}12C and 16^{16}16O with sub-percent-level many-body uncertainties. These results establish FCIQMC as a stochastic full-configuration-space solver capable of treating systems beyond the reach of the conventional no-core shell model, and as an accurate benchmark for truncated many-body expansion methods.
Electronic structure quantum Monte Carlo Quantum Monte Carlo (QMC) is an advanced simulation methodology for studies of manybody quantum systems. The QMC approaches combine analytical insights with stochastic computational techniques for efficient solution of several classes of important many-body problems such as the stationary Schrödinger equation. QMC methods of various flavors have been applied to a great variety of systems spanning continuous and lattice quantum models, molecular and condensed systems, BEC-BCS ultracold condensates, nuclei, etc. In this review, we focus on the electronic structure QMC, i.e., methods relevant for systems described by the electron-ion Hamiltonians. Some of the key QMC achievements include direct treatment of electron correlation, accuracy in predicting energy differences and favorable scaling in the system size. Calculations of atoms, molecules, clusters and solids have demonstrated QMC applicability to real systems with hundreds of electrons while providing 90-95% of the correlation energy and energy differences typically within a few percent of experiments. Advances in accuracy beyond these limits are hampered by the so-called fixed-node approximation which is used to circumvent the notorious fermion sign problem. Many-body nodes of fermion states and their properties have therefore become one of the important topics for further progress in predictive power and efficiency of QMC calculations. Some of our recent results on the wave function nodes and related nodal domain topologies will be briefly reviewed. This includes analysis of few-electron systems and descriptions of exact and approximate nodes using transformations and projections of the highly-dimensional nodal hypersurfaces into the 3D space. Studies of fermion nodes offer new insights into topological properties of eigenstates such as explicit demonstrations that generic fermionic ground states exhibit the minimal number of two nodal domains. Recently proposed trial wave functions based on Pfaffians with pairing orbitals are presented and their nodal properties are tested in calculations of first row atoms and molecules. Finally, backflow "dressed" coordinates are introduced as another possibility for capturing correlation effects and for decreasing the fixed-node bias.
While first order perturbation theory is routinely used in quantum Monte Carlo (QMC) calculations, higher-order terms present significant numerical challenges. We present a new approach for computing perturbative corrections in projection QMC calculations. We demonstrate the method by computing nuclear ground state energies up to second order for a realistic chiral interaction. We calculate the binding energies of several light nuclei up to ^{16}O by expanding the Hamiltonian around the Wigner SU(4) limit and find good agreement with data. In contrast to the natural ordering of the perturbative series, we find remarkably large second-order energy corrections. This occurs because the perturbing interactions break the symmetries of the unperturbed Hamiltonian. Our method is free from the sign problem and can be applied to QMC calculations for many-body systems in nuclear physics, condensed matter physics, ultracold atoms, and quantum chemistry.
to develop quantum Monte Carlo (QMC) approaches for excited states and for more systematic and accurate treatment of ground states of strongly correlated sytems and heavier elements. We use the auxiliary-field quantum Monte Carlo (AFQMC) framework, which is a many-body total energy method that looks like many coupled mean-field calculations. I will discuss this method’s relations and dierences with traditional density-functional and quantum chemistry methods, and with other forms of QMC. The AFQMC method uses importance-sampled random walks in the space of nonorthogonal Slater determinants to project out the many-body ground state, or excited state. The random walks are constrained by a trial wave function (TWF) to remove the so-called sign problem, giving approximate (but non-perturbative) results. With singledeterminant TWFs from Hartree-Fock or density-functional theory (DFT), this approach can be thought of as a post-DFT method with no parameter. In this form, the accuracy is typically comparable to the quantum chemistry coupled-cluster CCSD(T) method near equilibrium geometries, and better than CCSD(T) when bonds are stretched. The computational cost of AFQMC scales as N 3 with characteristic size of the system. Its accuracy can be further improved at the cost of increased computing (releasing the constraint) or better TWF. With AFQMC, we can systematically target selected orbitals to correlate. This allows many-body calculations in solids with a frozen core, with down-folded Hamiltonians, or possibly embeded in a DFT calculations to extend scales. Results from a few on-going applications will be presented, including band structures in simple solids, magnetic phases in MnO, and Cobalt adsoption on graphene.
In this work we introduce a worldline-based fermion Monte Carlo algorithm for studying few body quantum mechanics of self-interacting fermions in the Hamiltonian lattice formulation. Our motivation to construct the method comes from our interest in studying renormalization of chiral nuclear effective-field theory with lattice regularization. In particular we wish to apply our method to compute the lattice spacing dependence of local lattice interactions as we take the continuum limit of the lattice theory. Our algorithm can compute matrix elements of the operator $exp(\ensuremath{-}\ensuremath{\beta}H)$, where HHH is the lattice Hamiltonian and $\ensuremath{\beta}$ is a free real parameter. These elements help us compute deep bound states that are well separated from scattering states even at values of $\ensuremath{\beta}$ which are not very large. Computing these bound-state energies accurately can help us study renormalization of the lattice theory. In addition to developing the algorithm, in this work we also introduce a finite-volume renormalization scheme for the lattice Hamiltonian of the leading pionless effective-field theory and show how it would work in the one- and two-body sectors.