Ab initio calculations have an essential role in our fundamental understanding of quantum many-body systems across many subfields, from strongly correlated fermions^1–3to quantum chemistry^4–6and from atomic and molecular systems^7–9to nuclear physics^10–14. One of the primary challenges is to perform accurate calculations for systems where the interactions may be complicated and difficult for the chosen computational method to handle. Here we address the problem by introducing an approach called wavefunction matching. Wavefunction matching transforms the interaction between particles so that the wavefunctions up to some finite range match that of an easily computable interaction. This allows for calculations of systems that would otherwise be impossible owing to problems such as Monte Carlo sign cancellations. We apply the method to lattice Monte Carlo simulations^15,16of light nuclei, medium-mass nuclei, neutron matter and nuclear matter. We use high-fidelity chiral effective field theory interactions^17,18and find good agreement with empirical data. These results are accompanied by insights on the nuclear interactions that may help to resolve long-standing challenges in accurately reproducing nuclear binding energies, charge radii and nuclear-matter saturation in ab initio calculations^19,20.

The carbon atom provides the backbone for the complex organic chemistry composing the building blocks of life. The physics of the carbon nucleus in its predominant isotope, ¹²C, is similarly full of multifaceted complexity. Here we provide a model-independent density map of the geometry of the nuclear states of ¹²C using the ab initio framework of nuclear lattice effective field theory. We find that the well-known but enigmatic Hoyle state is composed of a “bent-arm” or obtuse triangular arrangement of alpha clusters. We identify all of the low-lying nuclear states of ¹²C as having an intrinsic shape composed of three alpha clusters forming either an equilateral triangle or an obtuse triangle. The states with the equilateral triangle formation also have a dual description in terms of particle-hole excitations in the mean-field picture.

Starting from the relativistic form of the Bonn potential as a bare nucleon-nucleon interaction, the full relativistic Brueckner-Hartree-Fock (RBHF) equations are solved for finite nuclei in a fully self-consistent basis. This provides a relativistic ab initio calculation of the ground state properties of finite nuclei without any free parameters and without three-body forces. The convergence properties for the solutions of these coupled equations are discussed in detail for the example of the nucleus ${}^{16}\mathrm{O}$. The binding energies, radii, and spin-orbit splittings of the doubly magic nuclei ${}^4\mathrm{He}$, ${}^{16}\mathrm{O}$, and ${}^{40}\mathrm{Ca}$ are calculated and compared with the earlier RBHF calculated results in a fixed Dirac Woods-Saxon basis and other nonrelativistic ab initio calculated results based on pure two-body forces.

The origin of pseudospin symmetry (PSS) and its breaking mechanism are explored by combining supersymmetry (SUSY) quantum mechanics, perturbation theory, and the similarity renormalization group (SRG) method. The Schrödinger equation is taken as an example, corresponding to the lowest-order approximation in transforming a Dirac equation into a diagonal form by using the SRG. It is shown that while the spin-symmetry-conserving term appears in the single-particle Hamiltonian $H$, the PSS-conserving term appears naturally in its SUSY partner Hamiltonian $\tilde{H}$. The eigenstates of Hamiltonians $H$ and $\tilde{H}$ are exactly one-to-one identical except for the so-called intruder states. In such a way, the origin of PSS deeply hidden in $H$ can be traced in its SUSY partner Hamiltonian $\tilde{H}$. The perturbative nature of PSS in the present potential without a spin-orbit term is demonstrated by the perturbation calculations, and the PSS-breaking term can be regarded as a very small perturbation on the exact PSS limits. A general tendency that the pseudospin-orbit splittings become smaller with increasing single-particle energies can also be interpreted in an explicit way.

Brueckner-Hartree-Fock theory allows one to derive the $G$ matrix as an effective interaction between nucleons in the nuclear medium. It depends on the center-of-mass momentum $\mathit{P}$ of the two particles and on the two relative momenta $\mathit{q}$ and ${\mathit{q}}^{\prime }$ before and after the scattering process. In the evaluation of the total energy per particle in nuclear matter, usually the angle-averaged center-of-mass momentum approximation has been used. We derive in detail the exact expressions of the angular integrations of the momentum $\mathit{P}$ within relativistic Brueckner-Hartree-Fock (RBHF) theory, especially for the case of asymmetric nuclear matter. In order to assess the reliability of the conventional average momentum approximation for the binding energy, the saturation properties of symmetric and asymmetric nuclear matter are systematically investigated based on the realistic Bonn nucleon-nucleon potential. It is found that the exact treatment of the center-of-mass momentum leads to non-negligible contributions to the higher order physical quantities. The correlations between the symmetry energy $E_{\mathrm{sym}}$, the slope parameter $L$, and the curvature $K_{\mathrm{sym}}$ of the symmetry energy are investigated. The results of our RBHF calculations for the bulk parameters characterizing the equation of state are compared with recent constraints extracted from giant monopole resonance and isospin diffusion experiments.