arXiv subjects

A. Tichai

Publications and source records attributed to A. Tichai.

17 recordsLinked to original sources

arXiv2026

Balancing theory uncertainties in ab initio nuclear structure calculations: Many-body truncation versus finite basis size

First-principles calculations of atomic nuclei are necessarily incomplete as the Schr\"odinger equation is solved using approximate methods and due to the finite dimension of the employed Hilbert space. By balancing many-body truncation and basis-size uncertainties, we formalize a criterion for the optimal one-body basis dimension in a given ab initio nuclear structure computation. Next, it is demonstrated that higher-order many-body contributions can be computed using smaller basis sizes than used for the lower orders when a consistent accuracy in the calculation is targeted. Our findings are empirically validated using many-body perturbation theory and coupled-cluster calculations of nuclei spanning a large portion of the nuclear chart using two sets of chiral two- and three-nucleon interactions. The results suggest that considerable computational savings can be obtained using many-body-order-dependent one-body basis sizes.

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arXiv2025

From closed shells to open shells: Coupled-cluster calculations of atomic nuclei

Coupled-cluster theory is a powerful tool for first-principles calculations of atomic nuclei, enabling accurate predictions of nuclear observables across the Segr\`e chart. While coupled-cluster computations are especially efficient at shell closures, extensions have been developed to tackle open-shell nuclei, by exploiting the equation-of-motion method or by expanding the coupled-cluster wave function on top of a symmetry-breaking (either deformed or superfluid) reference state. In this study, we provide a comprehensive comparison of these different formulations applied to the calcium and nickel isotopes using nuclear two- and three-body interactions from chiral effective field theory. Based on ground-state energies, two-neutron separation energies, and two-neutron shell gaps, different coupled-cluster computations - based on symmetry-broken reference states and equation-of-motion techniques - offer consistent descriptions of bulk properties across medium-mass isotopic chains.

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arXiv2024

Improved structure of calcium isotopes from ab initio calculations

The in-medium similarity renormalization group (IMSRG) is a powerful and flexible many-body method to compute the structure of nuclei starting from nuclear forces. Recent developments have extended the IMSRG from its standard truncation at the normal-ordered two-body level, the IMSRG(2), to a precision approximation including normal-ordered three-body operators, the IMSRG(3)-$N^7$. This improvement provides a more precise solution to the many-body problem and makes it possible to quantify many-body uncertainties in IMSRG calculations. We explore the structure of $^{44,48,52}$Ca using the IMSRG(3)-$N^7$, focusing on understanding existing discrepancies of the IMSRG(2) to experimental results. We find a significantly better description of the first $2^+$ excitation energy of $^{48}$Ca, improving the description of the shell closure at $N=28$. At the same time, we find that the IMSRG(3)-$N^7$ corrections to charge radii do not resolve the systematic underprediction of the puzzling large charge radius difference between $^{52}$Ca and $^{48}$Ca. We present estimates of many-body uncertainties of IMSRG(2) calculations applicable also to other systems based on the size extensivity of the method.

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arXiv2024

Spectroscopy of N=50 isotones with the valence-space density matrix renormalization group

The recently proposed combination of the valence-space in-medium similarity renormalization group (VS-IMSRG) with the density matrix renormalization group (DMRG) offers a scalable and flexible many-body approach for strongly correlated open-shell nuclei. We use the VS-DMRG to investigate the low-lying spectroscopy of N=50 isotones, which are characteristic for their transition between single-particle and collective excitations. We also study electromagnetic transitions and show the advantage of the VS-DMRG to capture the underlying physics more efficiently, with significantly improved convergence compared to state-of-the-art shell-model truncations. Combined with an analysis of quantum information measures, this further establishes the VS-DMRG as a valuable method for ab initio calculations of nuclei.

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arXiv2024

Towards heavy-mass ab initio nuclear structure: Open-shell Ca, Ni and Sn isotopes from Bogoliubov coupled-cluster theory

Recent developments in nuclear many-body theory enabled the description of open-shell medium-mass nuclei from first principles by exploiting the spontaneous breaking of symmetries within correlation expansion methods. Once combined with systematically improvable inter-nucleon interactions consistently derived from chiral effective field theory, modern ab initio nuclear structure calculations provide a powerful framework to deliver first-principle predictions accompanied with theoretical uncertainties. In this Letter, controlled ab initio Bogoliubov coupled cluster (BCC) calculations are performed for the first time, targeting the ground-state of all calcium, nickel and tin isotopes up to mass A ~ 180. While showing good agreement with available experimental data, the shell structure evolution in neutron-rich isotopes and the location of the neutron drip-lines are predicted. The BCC approach constitutes a key development towards reliable first-principles simulations of heavy-mass open-shell nuclei.

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arXiv2023

Combining the in-medium similarity renormalization group with the density matrix renormalization group: Shell structure and information entropy

We propose a novel many-body framework combining the density matrix renormalization group (DMRG) with the valence-space (VS) formulation of the in-medium similarity renormalization group. This hybrid scheme admits for favorable computational scaling in large-space calculations compared to direct diagonalization. The capacity of the VS-DMRG approach is highlighted in ab initio calculations of neutron-rich nickel isotopes based on chiral two- and three-nucleon interactions, and allows us to perform converged ab initio computations of ground and excited state energies. We also study orbital entanglement in the VS-DMRG, and investigate nuclear correlation effects in oxygen, neon, and magnesium isotopes. The explored entanglement measures reveal nuclear shell closures as well as pairing correlations.

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arXiv2023

Randomized Low-Rank Decompositions of Nuclear Three-Body Interactions

First-principles simulations of many-fermion systems are commonly limited by the computational requirements of processing large data objects. As a remedy, we propose the use of low-rank approximations of three-body interactions, which are the dominant such limitation in nuclear physics. We introduce a novel randomized decomposition technique to handle the excessively large matrix dimensions and study the sensitivity of low-rank properties to interaction details. The developed low-rank three-nucleon interactions are benchmarked in ab initio simulations of few- and many-body systems. Exploiting low-rank properties provides a promising route to extend the microscopic description of atomic nuclei to large systems where storage requirements exceed the computational capacities of the most advanced high-performance computing facilities.

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arXiv2023

Normal ordering of three-nucleon interactions for ab initio calculations of heavy nuclei

Three-nucleon (3N) interactions are key for an accurate solution of the nuclear many-body problem. However, fully taking into account 3N forces constitutes a computational challenge and hence approximate treatments are commonly employed. The method of normal ordering has proven to be a powerful tool that allows to systematically include 3N interactions in an efficient way, but traditional normal-ordering frameworks require the representation of 3N interactions in a large single-particle basis, typically necessitating a truncation of 3N matrix elements. While this truncation has only a minor impact for light and medium-mass nuclei, its effects become sizable for heavier systems and hence limit the scope of \textit{ab initio} calculations. In this work, we present a novel normal-ordering framework that allows to circumvent this limitation by performing the normal ordering directly in a Jacobi basis. We discuss in detail the new framework, benchmark it against established results, and present calculations for ground-state energies and charge radii of heavy nuclei, such as $^{132}$Sn and $^{208}$Pb.

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arXiv2022

Least-square approach for singular value decompositions of scattering problems

It was recently observed that chiral two-body interactions can be efficiently represented using matrix factorization techniques such as the singular value decomposition. However, the exploitation of these low-rank structures in a few- or many-body framework is nontrivial and requires reformulations that explicitly utilize the decomposition format. In this work, we present a general least-square approach that is applicable to different few- and many-body frameworks and allows for an efficient reduction to a low number of singular values in the least-square iteration. We verify the feasibility of the least-square approach by solving the Lippmann-Schwinger equation in factorized form. The resulting low-rank approximations of the $T$ matrix are found to fully capture scattering observables. Potential applications of the least-square approach to other frameworks with the goal of employing tensor factorization techniques are discussed.

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arXiv2022

Importance truncation for the in-medium similarity renormalization group

Ab initio nuclear many-body frameworks require extensive computational resources, especially when targeting heavier nuclei. Importance-truncation (IT) techniques allow to significantly reduce the dimensionality of the problem by neglecting unimportant contributions to the solution of the many-body problem. In this work, we apply IT methods to the nonperturbative in-medium similarity renormalization group (IMSRG) approach and investigate the induced errors for ground-state energies in different mass regimes based on different nuclear Hamiltonians. We study various importance measures, which define the IT selection, and identify two measures that perform best, resulting in only small errors to the full IMSRG(2) calculations even for sizable compression ratios. The neglected contributions are accounted for in a perturbative way and serve as an estimate of the IT-induced error. Overall we find that the IT-IMSRG(2) performs well across all systems considered, while the largest compression ratios for a given error can be achieved when using soft Hamiltonians and for large single-particle bases.

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arXiv2022

Angular-momentum projection in coupled-cluster theory: structure of $^{34}$Mg

Single-reference coupled-cluster theory is an accurate and affordable computational method for the nuclear many-body problem. For open-shell nuclei, the reference state typically breaks rotational invariance and angular momentum must be restored as a good quantum number. We perform angular-momentum projection after variation and employ the disentangled coupled-cluster formalism and a Hermitian approach. We compare our results with benchmarks for $^8$Be and $^{20}$Ne using a two-nucleon interaction from chiral effective field theory and for $pf$-shell nuclei within the traditional shell model. We compute the rotational band in the exotic nucleus $^{34}$Mg and find agreement with data.

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arXiv2021

Low-rank matrix decompositions for ab initio nuclear structure

The extension of ab initio quantum many-body theory to higher accuracy and larger systems is intrinsically limited by the handling of large data objects in form of wave-function expansions and/or many-body operators. In this work we present matrix factorization techniques as a systematically improvable and robust tool to significantly reduce the computational cost in many-body applications at the price of introducing a moderate decomposition error. We demonstrate the power of this approach for the nuclear two-body systems, for many-body perturbation theory calculations of symmetric nuclear matter, and for non-perturbative in-medium similarity renormalization group simulations of finite nuclei. Establishing low-rank expansions of chiral nuclear interactions offers possibilities to reformulate many-body methods in ways that take advantage of tensor factorization strategies.

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arXiv2021

In-medium similarity renormalization group with three-body operators

Over the past decade the in-medium similarity renormalization group (IMSRG) approach has proven to be a powerful and versatile ab initio many-body method for studying medium-mass nuclei. So far, the IMSRG was limited to the approximation in which only up to two-body operators are incorporated in the renormalization group flow, referred to as the IMSRG(2). In this work, we extend the IMSRG(2) approach to fully include three-body operators yielding the IMSRG(3) approximation. We use a perturbative scaling analysis to estimate the importance of individual terms in this approximation and introduce truncations that aim to approximate the IMSRG(3) at a lower computational cost. The IMSRG(3) is systematically benchmarked for different nuclear Hamiltonians for ${}^{4}\text{He}$ and ${}^{16}\text{O}$ in small model spaces. The IMSRG(3) systematically improves over the IMSRG(2) relative to exact results. Approximate IMSRG(3) truncations constructed based on computational cost are able to reproduce much of the systematic improvement offered by the full IMSRG(3). We also find that the approximate IMSRG(3) truncations behave consistently with expectations from our perturbative analysis, indicating that this strategy may also be used to systematically approximate the IMSRG(3).

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arXiv2021

ADG: Automated generation and evaluation of many-body diagrams III. Bogoliubov in-medium similarity renormalization group formalism

The goal of the present paper is twofold. First, a novel expansion many-body method applicable to superfluid open-shell nuclei, the so-called Bogoliubov in-medium similarity renormalization group (BIMSRG) theory, is formulated. This generalization of standard single-reference IMSRG theory for closed-shell systems parallels the recent extensions of coupled cluster, self-consistent Green's function or many-body perturbation theory. Within the realm of IMSRG theories, BIMSRG provides an interesting alternative to the already existing multi-reference IMSRG (MR-IMSRG) method applicable to open-shell nuclei. The algebraic equations for low-order approximations, i.e., BIMSRG(1) and BIMSRG(2), can be derived manually without much difficulty. However, such a methodology becomes already impractical and error prone for the derivation of the BIMSRG(3) equations, which are eventually needed to reach high accuracy. Based on a diagrammatic formulation of BIMSRG theory, the second objective of the present paper is thus to describe the third version (v3.0.0) of the ADG code that automatically (1) generates all valid BIMSRG(n) diagrams and (2) evaluates their algebraic expressions in a matter of seconds. This is achieved in such a way that equations can easily be retrieved for both the flow equation and the Magnus expansion formulations of BIMSRG. Expanding on this work, the first future objective is to numerically implement BIMSRG(2) (eventually BIMSRG(3)) equations and perform ab initio calculations of mid-mass open-shell nuclei.

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arXiv2021

Natural orbitals for many-body expansion methods

The nuclear many-body problem for medium-mass systems is commonly addressed using wave-function expansion methods that build upon a second-quantized representation of many-body operators with respect to a chosen computational basis. While various options for the computational basis are available, perturbatively constructed natural orbitals recently have been shown to lead to significant improvement in many-body applications yielding faster model-space convergence and lower sensitivity to basis set parameters in large-scale no-core shell model diagonalizations. This work provides a detailed comparison of single-particle basis sets and a systematic benchmark of natural orbitals in nonperturbative many-body calculations using the in-medium similarity renormalization group approach. As a key outcome we find that the construction of natural orbitals in a large single-particle basis enables for performing the many-body calculation in a reduced space of much lower dimension, thus offering significant computational savings in practice that help extend the reach of ab initio methods towards heavier masses and higher accuracy.

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arXiv2020

ADG: Automated generation and evaluation of many-body diagrams II. Particle-number projected Bogoliubov many-body perturbation theory

We describe the second version (v2.0.0) of the code ADG that automatically (1) generates all valid off-diagonal Bogoliubov many-body perturbation theory diagrams at play in particle-number projected Bogoliubov many-body perturbation theory (PNP-BMBPT) and (2) evaluates their algebraic expression to be implemented for numerical applications. This is achieved at any perturbative order $p$ for a Hamiltonian containing both two-body (four-legs) and three-body (six-legs) interactions (vertices). All valid off-diagonal BMBPT diagrams of order $p$ are systematically generated from the set of diagonal, i.e., unprojected, BMBPT diagrams. The production of the latter were described at length in https://doi.org/10.1016/j.cpc.2018.11.023 dealing with the first version of ADG. The automated evaluation of off-diagonal BMBPT diagrams relies both on the application of algebraic Feynman's rules and on the identification of a powerful diagrammatic rule providing the result of the remaining $p$-tuple time integral. The new diagrammatic rule generalizes the one already identified in https://doi.org/10.1016/j.cpc.2018.11.023 to evaluate diagonal BMBPT diagrams independently of their perturbative order and topology. The code ADG is written in Python3 and uses the graph manipulation package NetworkX. The code is kept flexible enough to be further expanded throughout the years to tackle the diagrammatics at play in various many-body formalisms that already exist or are yet to be formulated.

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arXiv2020

Zero-pairing limit of Hartree-Fock-Bogoliubov reference states

The variational Hartree-Fock-Bogoliubov (HFB) mean-field theory is the starting point of various (ab initio) many-body methods dedicated to superfluid systems. While taking the zero-pairing limit of HFB equations constitutes a text-book problem when the system is of closed-(sub)shell character, it is typically, although wrongly, thought to be ill-defined whenever the naive filling of single-particle levels corresponds to an open-shell system. The present work demonstrates that the zero-pairing limit of an HFB state is mathematically well-defined, independently of the closed- or open-shell character of the system in the limit. Still, the nature of the limit state strongly depends on the underlying shell structure and on the associated naive filling reached in the zero-pairing limit for the particle number A of interest. All the analytical findings are confirmed and illustrated numerically. While HFB theory has been intensively scrutinized formally and numerically over the last decades, it still uncovers unknown and somewhat unexpected features. From this general perspective, the present analysis demonstrates that HFB theory does not reduce to Hartree-Fock theory even when the pairing field is driven to zero in the HFB Hamiltonian matrix.

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