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arXiv:2609.08415

Time-Dependent Quantum Monte Carlo for fermions: from Bayesian conditioning to spinor dynamics

Ivan P. Christov

quant-phSubmitted Sep 8, 2026• Announced Sep 9, 2026• 0 citations
v1 · Sep 8, 2026v2 · Oct 14, 2026
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Abstract

The time-dependent quantum Monte Carlo method represents a many-electron state by an ensemble of replicas, in which each electron is described by a cloud of walkers which samples its density in physical space, one walker and one guide wave per replica, and it replaces the Hartree potential by a conditional interaction built from the walker positions. The sampling is in physical space rather than in configuration space, which is what keeps the cost polynomial. Here that conditional interaction is derived rather than postulated. The method has so far been applied mostly to opposite-spin electrons, where the exchange is dormant rather than absent, and the present formulation addresses the regime in which it is active. Treating the walker as a localization of its electron to a finite resolution, Bayes theorem and a single empirical substitution yield the Nadaraya-Watson form which the method has used heuristically. The nonlocality length thereby acquires a meaning as the width of the conditioning rather than as a fitted coupling, and the pair and mean-field limits follow from one construction. For fermions, exchange cannot be carried by the walkers and stays in the wave sector, which is what leaves the positive walker sampling free of the sign problem. Because the conditioning removes the gauge freedom which eliminates the orthonormality multipliers in Hartree-Fock, orthonormality is enforced here by a term derived from the constraint. The formulation is generalized to spinors, where the Pauli suppression at coincidence becomes graded by the local spin alignment, and it reduces through the collinear and mean-field limits to the known two-particle spin equations.

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The time-dependent quantum Monte Carlo method represents a many-electron state by an ensemble of replicas, in which each electron is described by a cloud of walkers which samples its density in physical space, one walker and one guide wave per replica, and it replaces the Hartree potential by a conditional interaction built from the walker positions. The sampling is in physical space rather than in configuration space, which is what keeps the cost polynomial. Here that conditional interaction is derived rather than postulated. The method has so far been applied mostly to opposite-spin electrons, where the exchange is dormant rather than absent, and the present formulation addresses the regime in which it is active. Treating the walker as a localization of its electron to a finite resolution, Bayes theorem and a single empirical substitution yield the Nadaraya-Watson form which the method has used heuristically. The nonlocality length thereby acquires a meaning as the width of the conditioning rather than as a fitted coupling, and the pair and mean-field limits follow from one construction. For fermions, exchange cannot be carried by the walkers and stays in the wave sector, which is what leaves the positive walker sampling free of the sign problem. Because the conditioning removes the gauge freedom which eliminates the orthonormality multipliers in Hartree-Fock, orthonormality is enforced here by a term derived from the constraint. The formulation is generalized to spinors, where the Pauli suppression at coincidence becomes graded by the local spin alignment, and it reduces through the collinear and mean-field limits to the known two-particle spin equations.
The time-dependent quantum Monte Carlo method for fermions is introduced and applied in the calculation of the entanglement of electrons in one-dimensional quantum dots with several spin-polarized and spin-compensated electron configurations. The rich statistics of wave functions provided by this method allow one to build reduced density matrices for each electron, and to quantify the spatial entanglement using measures such as quantum entropy by treating the electrons as identical or distinguishable particles. Our results indicate that the spatial entanglement in parallel-spin configurations is rather small, and is determined mostly by the spatial quantum nonlocality introduced by the ground state. By contrast, in the spin-compensated case, the outermost opposite-spin electrons interact like bosons, which prevails their entanglement, while the inner-shell electrons remain largely at their Hartree-Fock geometry. Our findings are in close correspondence with the numerically exact results, wherever such comparison is possible.
Here we study the dynamics of many-body quantum systems using the time-dependent quantum Monte Carlo method where the evolution is described by ensembles of particles and guide waves. The exponential time scaling inherent to the quantum many-body problem is reduced to polynomial-time computation by solving concurrently a set of coupled Schrodinger equations for the guide waves in physical space and a set of first-order equations for the Monte Carlo walkers. We use effective potentials to account for the local and nonlocal quantum correlations in time-varying fields, where for fermionic states an exchange "hole" is introduced explicitly through screened Coulomb potentials. The walker distributions for the ground states of para- and ortho-helium reproduce well the statistical properties, such as the electron-pair density function, of the real atoms. Our predictions for the dipole response and the ionization of an atom exposed to strong ultrashort optical pulse are in good agreement with the exact results.
Here, a dichotomy of particles and waves is employed in a quantum Monte Carlo calculation of interacting electrons. Through the creation and propagation of concurrent stochastic ensembles of walkers in physical space and in Hilbert space one can correctly predict the ground state and the real-time evolution of a single electron interacting with larger quantum system. It is shown that such walker ensembles can be constructed straightforwardly through a stochastic sampling (windowing) applied to the mean-field approximation. Our calculations reveal that the ground state and the real-time evolution of the probability distributions and the decoherence due to the Coulomb interaction in presence of strong ultrashort laser pulse can be accounted for correctly by calculating the density matrix of the electron, without referencing to the quantum many-body state of the whole system.
We study several aspects of the recently introduced fixed-phase spinor diffusion Monte Carlo method, in particular, its relation to the fixed-node method and its potential use as a general approach for electronic structure calculations. We illustrate constructions of spinor-based wave functions with the full space-spin symmetry without assigning up or down spin labels to particular electrons, effectively "complexifying" even ordinary real-valued wave functions for Hamiltonians without spin terms. Interestingly, with proper choice of the simulation parameters and spin variables, such fixed-phase calculations enable one to reach also the fixed-node limit. The fixed-phase approximation has several desirable properties when compared to the fixed-node approximation. The fixed-phase solution provides a straightforward interpretation as the lowest bosonic state in a given effective potential generated by the many-body approximate phase, whereas nodal boundary conditions are defined through less intuitive and complicated hypersurfaces with one dimension less than the original configuration space. In addition, the divergences of the local energy and drift at real wave function nodes are smoothed out to lower dimensionality when the wave function is complexified, thus decreasing the variation of sampled quantities and eliminating artificial nodal domain issues that can occur in the fixed-node formalism. We illustrate some of these properties on calculations of selected first-row systems that recover the fixed-node results with quantitatively similar levels of the corresponding biases. At the same time, the fixed-phase approach opens new possibilities for more general trial wave functions with further opportunities for increasing accuracy in practical calculations.
A numerically exact continuous-time quantum Monte Carlo algorithm for finite fermionic systems with nonlocal interactions is proposed. The scheme is particularly applicable for general multiband time-dependent correlations, since it does not invoke Hubbard-Stratonovich transformation. The present determinantal grand-canonical method is based on a stochastic series expansion for the partition function in the interaction representation. The results for the Green function and for the time-dependent susceptibility of multiorbital supersymmetric impurity model with a spin-flip interaction are presented.
We investigate the low temperature phase of a vector spin glass in the limit of large component numbers mmm of the spins, where this model is expected to be replica symmetric. On a Bethe lattice, a random graph with fixed and finite connectivity, we employ a self-consistent effective-field approach to the cavity method to describe equilibrium states of the system in terms of the configuration of cavity fields, which are reduced mean fields onto each spin. We make use of an iterative algorithm to find such equilibrium states for finite system sizes NNN and observe a phase transition, which is indicated by an order parameter describing the preferred direction each spin points into in terms of the configuration of cavity, resp. mean local fields. On single realizations of Bethe lattices the transition is sharp and accompanied by the Generalized-Bose-Einstein condensation, in which the cavity, resp. local fields of the spins condense into a subspace of the available mmm-dimensional space for large mmm. The dimension of this subspace, meff(T)m_{\rm eff}(T)meff​(T) depends on the temperature. Is either one or two right at the critical temperature and increases below. Furthermore, for fixed temperature it is expected to scale with the system size NNN with an exponent μm\mu_mμm​ which depends on the connectivity. Averaging over many realizations of disorder we find meff‾(Tc)=2\overline{m_{\rm eff}}(T_c)=2meff​​(Tc​)=2 and meff‾(T)∼Nμm\overline{m_{\rm eff}}(T)\sim N^{\mu_m}meff​​(T)∼Nμm​. Even more, the cavity fields are subject to rotations in the low temperature phase, i.e. there is no freezing in time as generally expected. In case of meff(Tc)=2m_{\rm eff}(T_c)=2meff​(Tc​)=2 the whole configuration rotates at the critical temperature about the same angle and the same axis of rotation corresponding to a single droplet. In addition, we find replica symmetry breaking below the large-mmm limit, i.e. for meff(T)>mm_{\rm eff}(T) > mmeff​(T)>m. These results are supported by results of parallel tempering Monte Carlo simulations. Replica symmetry breaking is further investigated by an analytical method in the large connectivity limit, where we compare the free energy in terms of spin-spin-correlations of different replicas calculated with a replica symmetric and a one-step broken replica symmetry ansatz. In the large-mmm limit, we find that both solutions coexist for finite connectivities and that replica symmetry holds for full connectivity up to corrections in second order around the saddle point for m→∞m\to\inftym→∞. In the last chapter we calculate the sample-to-sample fluctuations of the free energy of the SK model of the large-mmm limit. We derive an exact connection between these fluctuations and bond chaos. Making use of a replica calculation for the {\it large deviations} and a scaling ansatz for the {\it small deviations}, we quantify bond chaos, i.e. calculate the probability of finding a given link overlap for two systems with possibly different sets of bonds. With this, we find the sample-to-sample fluctuations to scale with the number of spins, NNN, with an exponent μ\muμ in between 1/51/51/5 and 3/103/103/10.