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We consider the mapping of tight-binding electronic structure theory to a local spin Hamiltonian, based on the adiabatic approximation for spin degrees of freedom in itinerant-electron systems. Local spin Hamiltonians are introduced in…
We theoretically study a spin Hamiltonian for spin-orbit-coupled ferromagnets on the honeycomb lattice. We find that the effective Hamiltonian for magnons, a quanta of spin-wave excitations from ordered states, is equivalent to the Haldane…
We propose three effective Hamiltonians which approximate atoms in very strong homogeneous magnetic fields $B$ modelled by the Pauli Hamiltonian, with fixed total angular momentum with respect to magnetic field axis. All three Hamiltonians…
Magnetic exchange interactions (MEIs) define networks of coupled magnetic moments and lead to a surprisingly rich variety of their magnetic properties. Typically MEIs can be estimated by fitting experimental results. But how many MEIs need…
An implementation of coupled-cluster (CC) theory to treat atoms and molecules in finite magnetic fields is presented. The main challenges stem from the magnetic-field dependence in the Hamiltonian, or, more precisely, the appearance of the…
In recent decades the field of quantum computation has seen remarkable development. While much progress has been made toward the realization of a fully digital, scalable, and fault tolerant quantum computer, there are still many essential…
The molecular compound K$_6$[V$^{IV}_{15}$As$^{III}_6$O$_{42}$(H$_2$O)] $\cdot$ 8H$_2$O, in short V$_{15}$, has shown important quantum effects such as coherent spin oscillations. The details of the spin quantum dynamics depend on the exact…
Starting from an antiferromagnetic Heisenberg Hamiltonian for the fifteen spin-1/2 ions in V_15, we construct an effective spin Hamiltonian involving eight low-lying states (spin-1/2 and spin-3/2) coupled to a phonon bath. We numerically…
A three-dimensional chiral helimagnet is analyzed using a mean-field (MF) analysis and a classical Monte Carlo (MC) simulation at finite temperatures. We consider a Hamiltonian containing Heisenberg exchange and uni-axial…
Molecular quantum magnets adsorbed on surfaces exhibit rich spin and orbital excitations that can be probed by scanning tunneling microscopy with inelastic electron tunneling spectroscopy (STM-IETS). However, the quantitative extraction of…
We have developed a symmetry-adapted modeling procedure for molecules and crystals. By using the completeness of multipoles to express spatial and time-reversal parity-specific anisotropic distributions, we can generate systematically the…
The symmetry operator $Q=Y^2$ is introduced to re-describe the Heisenberg spin triangles in the \{V6\} molecule, where $\mathbf{Y}$ stands for the Yangian operator which can be viewed as special form of Dzyaloshiky-Moriya (DM) interaction…
We present a general method to determine the energy minimum of spin Hamiltonians over separable states when the single-particle reduced density matrices are fixed. For ferromagnetic Ising and Ising-like models with nearest-neighbor…
In this study, we develop and implement a specialized coupled-cluster (CC) approach tailored for accurately describing atoms and molecules in strong magnetic fields. Using the open-source Ghent Quantum Chemistry Package (\texttt{GQCP}) in…
We consider a new quantum gate mechanism based on electron spins in coupled semiconductor quantum dots. Such gates provide a general source of spin entanglement and can be used for quantum computers. We determine the exchange coupling J in…
Learning Hamiltonian of a quantum system is indispensable for prediction of the system dynamics and realization of high fidelity quantum gates. However, it is a significant challenge to efficiently characterize the Hamiltonian when its…
A disordered alloy Ap B1-p where both A and B represent the magnetic atoms with respective spin SA =1/2 and SB =1 and whose magnetic interaction can be described through Ising Hamiltonian is treated using the cluster-variational method. In…
Quantum computation of the energy of molecules and materials is one of the most promising applications of fault-tolerant quantum computers. Practical applications require development of quantum algorithms with reduced resource requirements.…
We derive a general method for determining the necessary and sufficient conditions for exact factorization $|\Psi\rangle=\otimes_p |\psi_p\rangle$ of an eigenstate of a many-body Hamiltonian $H$, based on the quantum covariance matrix of…
An implementation of the Hartree-Fock (HF) method capable of robust convergence for well-behaved arbitrary central potentials is presented. The Hartree-Fock equations are converted to a generalized eigenvalue problem by employing a B-spline…