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arXiv:2607.12153

Splitting Analysis for Yukawa Potential

Di Fang, Jiaqi Zhang

math.NAquant-phSubmitted Jul 13, 2026• Announced Jul 15, 2026
arXivHTMLPDF

Abstract

Splitting methods are among the most classical and fundamental tools for the simulation of quantum dynamics, and their importance has grown further with the rise of quantum computing. In this work, we analyze the Schrödinger equation with Yukawa potential, a physically relevant and widely used model potential. It may be viewed as a Coulomb interaction with exponential decay at spatial infinity, preserving the Coulomb singularity at the origin while removing the long-range Coulomb tail. We prove that the operator splitting for this unbounded Hamiltonian achieves a global $1/4$-order convergence rate in the time step for many-body Yukawa interactions, with explicit polynomial dependence on the number of particles. The result holds for all initial wavefunctions in $H^2(\mathbb R^{3N})$, the natural domain of the Hamiltonian, and our numerical experiments are consistent with the theoretical estimates. To identify the sharp obstruction behind this rate, we prove a short-time lower bound in the one-body setting of order $t^{5/4}$ for the one-step error, which rules out any uniform global estimate of order better than $1/4$ in general. This agreement with the optimal $1/4$ rate in the Coulomb case is particularly interesting, as Yukawa potential is short-ranged compared to Coulomb potential. For the many-body upper bound, one of the new technical ingredients is the explicit polynomial-in-system-size Sobolev estimates of many-body Yukawa systems. These estimates are crucial for obtaining fully a priori bounds that depend only on the norms of the initial states, rather than on the solution at time $t$. For the one-body lower bound, we leverage a new analysis argument based on Fourier analysis and Kato smoothing.

Related papers

Trotterization with Many-body Coulomb Interactions: Convergence for General Initial Conditions and State-Dependent Improvements

Di Fang, Xiaoxu Wu

Efficiently simulating many-body quantum systems with Coulomb interactions is a fundamental question in quantum physics, quantum chemistry, and quantum computing, yet it presents unique challenges: the Hamiltonian is an unbounded operator; its Hilbert space dimension grows exponentially with particle number; and the Coulomb potential is singular, long-ranged, and non-smooth, violating the regularity assumptions of many prior state-of-the-art many-body simulation analyses. In this work, we establish rigorous error bounds for Trotter formulas applied to these systems. Our first main result shows that for general initial conditions in the domain of the Hamiltonian, second-order Trotter achieves a $1/4$ convergence rate with explicit polynomial dependence of the error prefactor on the particle number. The polynomial dependence on system size suggests that the algorithm remains quantumly efficient, even without introducing any regularization of the Coulomb singularity. Such a worst-case rate has been observed in prior work for the hydrogen ground state, demonstrating its physical relevance. We further establish one-step local error lower bounds of order $5/4$ for both formulas, showing that the local exponent is sharp. Our second main result identifies a set of physically meaningful conditions on the initial state under which the convergence rates improve, with the full first-order and second-order rates recovered at sufficiently high angular momentum. Our theoretical findings are consistent with prior numerical observations. Our third main result establishes improved convergence rates for many-body fermionic Coulomb systems with initial data of different Sobolev regularity. In particular, even without imposing any additional regularity beyond the natural domain of the Hamiltonian, both the first- and second-order Trotter formulas converge with rate $1/2$, rather than the general $1/4$ rate.

quant-pharXiv:2604.07704•Apr 10, 2026•0 citations

Asymptotic Recovery in Fourier Spectral Methods for the Schrödinger Equation with Point Singularities

Yanjie Li, Sihong Shao

This paper studies the Fourier spectral method (FSM) for the Schrödinger equation with singular potentials $V \in H^{s}$, where $s > \max\{d/2-2,-1\}$ and $d$ denotes the spatial dimension. This setting includes a broad class of singular potentials, such as the 3D Coulomb potential and the 1D Dirac-delta potential. First, we combine the Feshbach-Schur map with a refined perturbation argument to derive sharp convergence orders for FSM, yielding order $2s+2$ for eigenvalues and order $s+1$ for eigenfunctions in the $H^1$ norm. More importantly, the $H^1$ error with respect to the projected eigenfunction converges with a higher order $s+1+b$, where $b=\min\{s+2-d/2-\varepsilon,\; s+1,\; 2\}>0$ for arbitrarily small $\varepsilon>0$, revealing a super-convergence phenomenon. Second, in the presence of potentials with isolated point singularities, we develop an asymptotic-recovery (AR) technique to post-process the FSM solutions. The resulting method, dubbed AR-FSM, fully exploits the super-convergence property and achieves convergence orders $2s+2+2b$ for eigenvalues and $s+1+b$ for eigenfunctions in the $H^1$ norm, while the AR post-processing requires only a computational cost that is linear in the number of FSM degrees of freedom. The analysis introduces a rigorous definition of point singularities and develops a foundational framework for their study. It further establishes an asymptotic expansion of eigenfunctions consisting of a regular component in $H^{s+4}$ together with $d+1$ asymptotic functions associated with each singular point. Numerical experiments confirm the sharpness of these theoretical bounds.

math.NACross-listedarXiv:2606.01718•Jun 2, 2026

Rate of convergence toward Hartree dynamics with singular interaction potential

Li Chen, Ji Oon Lee, Jinyeop Lee

We consider a system of N-bosons with a two-body interaction potential V∈L2(R3)+L∞(R3), possibly more singular than the Coulomb interaction. We show that, with H1(R3) initial data, the difference between the many-body Schrödinger evolution in the mean-field regime and the corresponding Hartree dynamics is of order 1/N, for any fixed time. The N-dependence of the bound is optimal.

arXiv:1708.07278•Journal of Mathematical Physics•Mar 1, 2018•12 citations

Analytical treatment of the Yukawa screened Coulomb interaction in a plane-wave basis

Priyanka Aggarwal, Ram Kuntal Hazra, Bharti Kapil +2 more

The calculation of the many-electron (screened) Coulomb and exchange integrals is a very common task to perform in modern electronic structure theory. While an analytical treatment of the complete integrals is too complicated to be attempted directly, essential insight can be gained by focusing on the most significant contributions, as determined by a physical criterion. The monopole term of the screened Coulomb interaction is particularly important, since it defines the Hubbard interaction U among a set of localized electrons, which is an essential parameter for effective models of strongly correlated systems. Here, we derive an analytical solution for the matrix elements of the screened Coulomb interaction on a plane-wave basis, which is routinely used in the most common methods for electronic structure calculations. Screening is treated using a Yukawa potential, which is suitable to describe the valence electrons in the Fermi level region. For the solution of the integrals, the plane waves and the Yukawa potential are first expanded in Bessel functions of first and second kind. Then, by means of the lower and upper incomplete gamma functions, we are able to obtain closed-form integrals of a series that remains convergent for realistic parameters. Our exact solution for the radial integrals of the monopole term can find usage in plane-wave codes for electronic structure calculations, both as an output tool as well as within the computational cycle, as e.g., for many-body extensions of density-functional theory. Considering the importance of Bessel functions in solid state physics and electronic structure theory, it is also easy to foresee that our solution to the various integrals across this work may become useful to several other problems in the field. • Analytical method for matrix elements of the screened Coulomb interaction in plane wave. • Analysis of the monopole term, significant as the Hubbard U in strongly correlated systems. • Closed-form solutions achieved for both long-range and short-range components of integrals. • Method generalizable to evaluate higher-order terms. • Anticipated applicability to plane-wave codes for physical analysis and hybrid functional routines.

Physics Open•Nov 26, 2024•1 citation

Singular Cluster Interactions in Few-Body Problems

Sergio A Albeverio, Pavel Kurasov

The present paper is devoted to the study of the few–body quantum mechanical problem with singular finite rank cluster interactions. The corresponding Hamiltonians play an important role in mathematical physics, since few body Hamiltonians with more regular interactions present considerable difficulties which make impossible a detailed analytic study [ 13 ]. Also a numerical study of such Hamiltonians using Faddeev equations present very hard problems, since the interaction between the particles does not vanish at large distances. On the other hand few-body problems with singular cluster interaction are useful and intensively studied in statistical physics, since the corresponding Hamiltonians can be analyzed in detail even if the number of particles is very large. Models describing one dimensional particles are of particular interest, since the eigenfunctions of the many body Hamiltonians can often be calculated using Bethe Ansatz [ 14 ]. In fact the well-known Yang-Baxter equation was first written in connection with the study of system of several one-dimensional particles with pairwise delta interactions. Similar methods were used in atomic physics to study collisions of several particles [ 12 ] (in three dimensions). Few-body systems in applications are usually investigated by combining the classical description of the dynamics of heavy atoms with the quantum description of the dynamics of electrons and other light particles. The first attempt to construct a three body Hamiltonian describing three quantum particles in R 3 interacting through pairwise delta functional potentials is due to G.V. Skorniakov and K.A.Ter-Martirosian [ 29 ]. R.A.Minlos and L.D.Faddeev proved that the corresponding Hamiltonian is not bounded from below and therefore cannot be used in 278 the originally intended physical applications [ 24 , 25 ]. The operator was defined using the method of self–adjoint perturbations used by F.A.Berezin and L.D.Faddeev for investigating Schödinger operators with delta potential in R 3 [ 10 ]. Almost three decades later semibounded three-body operators in dimension three with generalized two-body interactions were constructed by extending the standard Hilbert space of square integrable functions in R 9 [ 17 , 18 , 19 , 27 , 30 ]. The most interesting model considered used the theory of generalized extensions suggested by B.Pavlov [ 7 , 26 ]. Different aspects of these models were analyzed recently [ 8 , 23 , 20 ]. A general approach to these operators is described in [ 7 , 22 ]. Let us mention that a realization of a many-body lower bounded Hamiltonian with point interactions for particles in R 3 has been obtained in the original Hilbert space by using the theory of Dirichlet forms [ 2 ]. The few-body systems of two dimensional particles with two-body interactions was studied in [ 11 ], where it was proven that the corresponding Hamiltonian is semibounded.

CRC Press eBooks•Apr 24, 2019•0 citations

Instantaneous Sobolev Regularization for Dissipative Bosonic Dynamics

Pablo Costa Rico, Paul Gondolf, Tim Möbus

We investigate quantum Markov semigroups on bosonic Fock space and identify a broad class of infinite-dimensional dissipative evolutions that exhibit instantaneous Sobolev regularization. Motivated by stability problems in quantum computation, we show that for certain Lindblad operators that are polynomials of creation and annihilation operators, the resulting dynamics immediately transform any initial state into one with finite expectation in all powers of the number operator. A key application is in the bosonic cat code, where we obtain explicit estimates in the trace norm for the speed of convergence. These estimates sharpen existing perturbative bounds at both short and long times, offering new analytic tools for assessing stability and error suppression in bosonic quantum information processing. For example, we improve the strong exponential convergence of the (shifted) $2$-photon dissipation to its asymptotic channel to the uniform topology. For multi-mode systems, a generation theorem in concentrated single-sandwich norms supplies the domain properties required for the regularization argument.

math-phCross-listedarXiv:2512.04066•Dec 4, 2025•0 citations
Splitting methods are among the most classical and fundamental tools for the simulation of quantum dynamics, and their importance has grown further with the rise of quantum computing. In this work, we analyze the Schrödinger equation with Yukawa potential, a physically relevant and widely used model potential. It may be viewed as a Coulomb interaction with exponential decay at spatial infinity, preserving the Coulomb singularity at the origin while removing the long-range Coulomb tail. We prove that the operator splitting for this unbounded Hamiltonian achieves a global 1/41/41/4-order convergence rate in the time step for many-body Yukawa interactions, with explicit polynomial dependence on the number of particles. The result holds for all initial wavefunctions in H2(R3N)H^2(\mathbb R^{3N})H2(R3N), the natural domain of the Hamiltonian, and our numerical experiments are consistent with the theoretical estimates. To identify the sharp obstruction behind this rate, we prove a short-time lower bound in the one-body setting of order t5/4t^{5/4}t5/4 for the one-step error, which rules out any uniform global estimate of order better than 1/41/41/4 in general. This agreement with the optimal 1/41/41/4 rate in the Coulomb case is particularly interesting, as Yukawa potential is short-ranged compared to Coulomb potential. For the many-body upper bound, one of the new technical ingredients is the explicit polynomial-in-system-size Sobolev estimates of many-body Yukawa systems. These estimates are crucial for obtaining fully a priori bounds that depend only on the norms of the initial states, rather than on the solution at time ttt. For the one-body lower bound, we leverage a new analysis argument based on Fourier analysis and Kato smoothing.
Efficiently simulating many-body quantum systems with Coulomb interactions is a fundamental question in quantum physics, quantum chemistry, and quantum computing, yet it presents unique challenges: the Hamiltonian is an unbounded operator; its Hilbert space dimension grows exponentially with particle number; and the Coulomb potential is singular, long-ranged, and non-smooth, violating the regularity assumptions of many prior state-of-the-art many-body simulation analyses. In this work, we establish rigorous error bounds for Trotter formulas applied to these systems. Our first main result shows that for general initial conditions in the domain of the Hamiltonian, second-order Trotter achieves a 1/41/41/4 convergence rate with explicit polynomial dependence of the error prefactor on the particle number. The polynomial dependence on system size suggests that the algorithm remains quantumly efficient, even without introducing any regularization of the Coulomb singularity. Such a worst-case rate has been observed in prior work for the hydrogen ground state, demonstrating its physical relevance. We further establish one-step local error lower bounds of order 5/45/45/4 for both formulas, showing that the local exponent is sharp. Our second main result identifies a set of physically meaningful conditions on the initial state under which the convergence rates improve, with the full first-order and second-order rates recovered at sufficiently high angular momentum. Our theoretical findings are consistent with prior numerical observations. Our third main result establishes improved convergence rates for many-body fermionic Coulomb systems with initial data of different Sobolev regularity. In particular, even without imposing any additional regularity beyond the natural domain of the Hamiltonian, both the first- and second-order Trotter formulas converge with rate 1/21/21/2, rather than the general 1/41/41/4 rate.
This paper studies the Fourier spectral method (FSM) for the Schrödinger equation with singular potentials V∈HsV \in H^{s}V∈Hs, where s>max⁡{d/2−2,−1}s > \max\{d/2-2,-1\}s>max{d/2−2,−1} and ddd denotes the spatial dimension. This setting includes a broad class of singular potentials, such as the 3D Coulomb potential and the 1D Dirac-delta potential. First, we combine the Feshbach-Schur map with a refined perturbation argument to derive sharp convergence orders for FSM, yielding order 2s+22s+22s+2 for eigenvalues and order s+1s+1s+1 for eigenfunctions in the H1H^1H1 norm. More importantly, the H1H^1H1 error with respect to the projected eigenfunction converges with a higher order s+1+bs+1+bs+1+b, where b=min⁡{s+2−d/2−ε,  s+1,  2}>0b=\min\{s+2-d/2-\varepsilon,\; s+1,\; 2\}>0b=min{s+2−d/2−ε,s+1,2}>0 for arbitrarily small ε>0\varepsilon>0ε>0, revealing a super-convergence phenomenon. Second, in the presence of potentials with isolated point singularities, we develop an asymptotic-recovery (AR) technique to post-process the FSM solutions. The resulting method, dubbed AR-FSM, fully exploits the super-convergence property and achieves convergence orders 2s+2+2b2s+2+2b2s+2+2b for eigenvalues and s+1+bs+1+bs+1+b for eigenfunctions in the H1H^1H1 norm, while the AR post-processing requires only a computational cost that is linear in the number of FSM degrees of freedom. The analysis introduces a rigorous definition of point singularities and develops a foundational framework for their study. It further establishes an asymptotic expansion of eigenfunctions consisting of a regular component in Hs+4H^{s+4}Hs+4 together with d+1d+1d+1 asymptotic functions associated with each singular point. Numerical experiments confirm the sharpness of these theoretical bounds.
The calculation of the many-electron (screened) Coulomb and exchange integrals is a very common task to perform in modern electronic structure theory. While an analytical treatment of the complete integrals is too complicated to be attempted directly, essential insight can be gained by focusing on the most significant contributions, as determined by a physical criterion. The monopole term of the screened Coulomb interaction is particularly important, since it defines the Hubbard interaction U among a set of localized electrons, which is an essential parameter for effective models of strongly correlated systems. Here, we derive an analytical solution for the matrix elements of the screened Coulomb interaction on a plane-wave basis, which is routinely used in the most common methods for electronic structure calculations. Screening is treated using a Yukawa potential, which is suitable to describe the valence electrons in the Fermi level region. For the solution of the integrals, the plane waves and the Yukawa potential are first expanded in Bessel functions of first and second kind. Then, by means of the lower and upper incomplete gamma functions, we are able to obtain closed-form integrals of a series that remains convergent for realistic parameters. Our exact solution for the radial integrals of the monopole term can find usage in plane-wave codes for electronic structure calculations, both as an output tool as well as within the computational cycle, as e.g., for many-body extensions of density-functional theory. Considering the importance of Bessel functions in solid state physics and electronic structure theory, it is also easy to foresee that our solution to the various integrals across this work may become useful to several other problems in the field. • Analytical method for matrix elements of the screened Coulomb interaction in plane wave. • Analysis of the monopole term, significant as the Hubbard U in strongly correlated systems. • Closed-form solutions achieved for both long-range and short-range components of integrals. • Method generalizable to evaluate higher-order terms. • Anticipated applicability to plane-wave codes for physical analysis and hybrid functional routines.
The present paper is devoted to the study of the few–body quantum mechanical problem with singular finite rank cluster interactions. The corresponding Hamiltonians play an important role in mathematical physics, since few body Hamiltonians with more regular interactions present considerable difficulties which make impossible a detailed analytic study [ 13 ]. Also a numerical study of such Hamiltonians using Faddeev equations present very hard problems, since the interaction between the particles does not vanish at large distances. On the other hand few-body problems with singular cluster interaction are useful and intensively studied in statistical physics, since the corresponding Hamiltonians can be analyzed in detail even if the number of particles is very large. Models describing one dimensional particles are of particular interest, since the eigenfunctions of the many body Hamiltonians can often be calculated using Bethe Ansatz [ 14 ]. In fact the well-known Yang-Baxter equation was first written in connection with the study of system of several one-dimensional particles with pairwise delta interactions. Similar methods were used in atomic physics to study collisions of several particles [ 12 ] (in three dimensions). Few-body systems in applications are usually investigated by combining the classical description of the dynamics of heavy atoms with the quantum description of the dynamics of electrons and other light particles. The first attempt to construct a three body Hamiltonian describing three quantum particles in R 3 interacting through pairwise delta functional potentials is due to G.V. Skorniakov and K.A.Ter-Martirosian [ 29 ]. R.A.Minlos and L.D.Faddeev proved that the corresponding Hamiltonian is not bounded from below and therefore cannot be used in 278 the originally intended physical applications [ 24 , 25 ]. The operator was defined using the method of self–adjoint perturbations used by F.A.Berezin and L.D.Faddeev for investigating Schödinger operators with delta potential in R 3 [ 10 ]. Almost three decades later semibounded three-body operators in dimension three with generalized two-body interactions were constructed by extending the standard Hilbert space of square integrable functions in R 9 [ 17 , 18 , 19 , 27 , 30 ]. The most interesting model considered used the theory of generalized extensions suggested by B.Pavlov [ 7 , 26 ]. Different aspects of these models were analyzed recently [ 8 , 23 , 20 ]. A general approach to these operators is described in [ 7 , 22 ]. Let us mention that a realization of a many-body lower bounded Hamiltonian with point interactions for particles in R 3 has been obtained in the original Hilbert space by using the theory of Dirichlet forms [ 2 ]. The few-body systems of two dimensional particles with two-body interactions was studied in [ 11 ], where it was proven that the corresponding Hamiltonian is semibounded.
We investigate quantum Markov semigroups on bosonic Fock space and identify a broad class of infinite-dimensional dissipative evolutions that exhibit instantaneous Sobolev regularization. Motivated by stability problems in quantum computation, we show that for certain Lindblad operators that are polynomials of creation and annihilation operators, the resulting dynamics immediately transform any initial state into one with finite expectation in all powers of the number operator. A key application is in the bosonic cat code, where we obtain explicit estimates in the trace norm for the speed of convergence. These estimates sharpen existing perturbative bounds at both short and long times, offering new analytic tools for assessing stability and error suppression in bosonic quantum information processing. For example, we improve the strong exponential convergence of the (shifted) 222-photon dissipation to its asymptotic channel to the uniform topology. For multi-mode systems, a generation theorem in concentrated single-sandwich norms supplies the domain properties required for the regularization argument.