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The ground state of a general pairing Hamiltonian for a finite nuclear system is constructed as a product of collective, real, distinct pairs. These are determined sequentially via an iterative variational procedure that resorts to…
We propose a hybrid quantum-classical method to investigate the equilibrium physics and the dynamics of strongly correlated fermionic models with spin-based quantum processors. Our proposal avoids the usual pitfalls of fermion-to-spin…
We investigate the efficiency of the recently proposed Restricted Boltzmann Machine (RBM) representation of quantum many-body states to study both the static properties and quantum spin dynamics in the two-dimensional Heisenberg model on a…
Generating large, non-trivial quantum chemistry test problems with known ground-state solutions remains a core challenge for benchmarking electronic structure methods. Inspired by planted-solution techniques from combinatorial optimization,…
The procedure for simulating the nuclear magnetic resonance spectrum linked to the spin system of a molecule for a certain nucleus entails diagonalizing the associated Hamiltonian matrix. As the dimensions of said matrix grow exponentially…
An effective Hamiltonian without symmetry restriction has been developed to model the rotational and fine structure of two nearly degenerate electronic states of an open-shell molecule. In addition to the rotational Hamiltonian for an…
In the paper we obtain equations for large-scale fluctuations of the mean field (the field of magnetization and quadrupole moments) in a magnetic system realized by a square (cubic) lattice of atoms with spin s >= 1 at each site. We use the…
We introduce a method for solving a self consistent electronic calculation within localized atomic orbitals, that allows us to converge to the complete basis set (CBS) limit in a stable, controlled, and systematic way. We compare our…
The generalized tight-binding model, being based on the spin-dependent sublattices, is developed to explore the magnetic quantization of monolayer bismuthene. The sp$^{3}$ orbital hybridizations, site energies, nearest and next-nearest…
We develop a phase-space electronic structure theory of molecules in magnetic fields. For a system of electrons in a magnetic field with vector potential $\bf{A}(\hat{\bf{r}})$, the usual Born-Oppenheimer Hamiltonian is the sum of the…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
The OH molecule is currently of great interest from the perspective of ultracold chemistry, quantum fluids, precision measurement and quantum computation. Crucial to these applications are the slowing, guiding, confinement and state control…
We derive a quantum spin Hamiltonian of the spin-1/2 zigzag chain realized in a rare earth ytterbium-based magnetic insulator, YbCuS2. This material undergoes a transition at 0.95K to an incommensurate magnetic phase with small moments,…
Understanding complex chemical systems -- such as biomolecules, catalysts, and novel materials -- is a central goal of quantum simulations. Near-term strategies hinge on the use of variational quantum eigensolver (VQE) algorithms combined…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
Spontaneous symmetry breaking of interacting fermion systems constitutes a major challenge for many-body theory due to the proliferation of new independent scattering channels once absent or degenerate in the symmetric phase. One example is…
Non-Hermitian systems exhibiting topological properties are attracting growing interest. In this work, we propose an algorithm for solving the ground state of a non-Hermitian system in the matrix product state (MPS) formalism based on a…
We present an ab initio investigation of magnetic exchange interactions using the spin-spiral method implemented in the VASP code, with a comparative analysis of the self-consistent (SC) and magnetic force theorem (MFT) approaches. Using…
This paper contains the details of Phys. Rev. Lett. 73, 2919 (1994) and, to a lesser extent, Phys. Rev. Lett. 72, 3710 (1994). We treat a Hubbard model which includes all the 3d states of the Cu ions and the 2p states of the O ions. We also…
We propose a scheme for constructing classical spin Hamiltonians from Hunds coupled spin-fermion models in the limit J_H/t \to \infinity. The strong coupling between fermions and the core spins requires self-consistent calculation of the…