相关论文: Regularized and Opposite spin-scaled functionals f…

Point polarizable molecules at fixed spatial positions have solvable electrostatic properties in classical approximation, the most familiar being the Clausius-Mossotti (CM) formula. This paper generalizes the model and imagines various…

We propose an algorithm to obtain numerically approximate solutions of the direct Ising problem, that is, to compute the free energy and the equilibrium observables of spin systems with arbitrary two-spin interactions. To this purpose we…

We describe a new approach to precision NMR with hyperpolarized gases designed to mitigate NMR frequency shifts due to the alkali spin exchange field. The electronic spin polarization of optically pumped alkali atoms is square-wave…

A model subspace configuration interaction method is developed to obtain chemically accurate electron correlations by diagonalising a very compact effective Hamiltonian of realistic molecule. The construction of the effective Hamiltonian is…

We study the phenomenological impact of the interaction of spin-2 fields with those of the Standard Model in a model independent framework up to next-to-next-to-leading order in perturbative Quantum Chromodynamics. We use the invariant mass…

A large class of optimisation problems can be mapped to the Ising model where all details are encoded in the coupling of spins. The task of the original mathematical optimisation is then equivalent to finding the ground state of the…

Strong correlation can be essentially captured with multireference wavefunction methods such as complete active space self-consistent field (CASSCF) or density matrix renormalization group (DMRG). Still, an accurate description of the…

Control of nonlinear systems with high levels of uncertainty is practically relevant and theoretically challenging. This paper presents a numerical investigation of an adaptive nonlinear model predictive control (MPC) technique that relies…

The adiabatic connection that has as weak-interaction expansion the M{\o}ller-Plesset perturbation series has been recently shown to have a large coupling-strength expansion in terms of functionals of the Hartree-Fock density with a clear…

We present a formulation and implementation of second-order quasidegenerate N-electron valence perturbation theory (QDNEVPT2) that provides a balanced and accurate description of spin-orbit coupling and dynamic correlation effects in…

We explore different variants of the random phase approximation (RPA) to the correlation energy derived from closed-shell ring-diagram approximations to coupled cluster doubles theory. We implement these variants in range-separated…

We calculate the crystal-field splitting, ground-state Kramers doublet and intersite exchange interactions within the ground-state doublet manifold using an ab initio Hubbard-I based approach for a representative set of Ce and Yb…

The DAMA/LIBRA collaboration has recently released updated results from their search for the annual modulation signal expected from Dark Matter (DM) scattering in their NaI detectors. We have fitted the updated DAMA result for the…

The validity of the adiabatic approach to spin-Peierls transitions is assessed. An alternative approach is developed which maps the initial magneto-elastic problem to an effective magnetic problem only. Thus the equivalence of…

Localized orbital coupled cluster theory has recently emerged as an nonempirical alternative to DFT for large systems. Intuitively, one might expect such methods to perform less well for highly delocalized systems. In the present work, we…

High-fidelity multi-qubit initialization is vital for quantum simulation, quantum information processing (QIP), and quantum sensing. In diamond platforms, nuclear spin registers can be initialized through polarization transfer from a nearby…

We present a general method to realize resonant coupling between spins even though their energies are of different scales. Applying the method to the electron and nuclear spin systems such as a nitrogen-vacancy (NV) center with its nearby…

We report a first-principle theoretical study of the adiabatic decoherence undergone by a nuclear spin system in a solid, coupled to the phonon field through the dipolar interaction. The calculations are performed for a chain of weakly…

Qualitatively incorrect results are obtained for the Mn dimer in density functional theory calculations using the generalized gradient approximation (GGA) and similar results are obtained from local density and meta-GGA functionals. The…

An efficient O(N) cluster Monte Carlo method for Ising models with long-range interactions is presented. Our novel algorithm does not introduce any cutoff for interaction range and thus it strictly fulfills the detailed balance. The…