相关论文: Spin-adapted selected configuration interaction in…
Atomistic simulations are widely used to investigate reactive processes but are often limited by the rare event problem due to kinetic bottlenecks. We recently introduced an enhanced sampling approach based on the committor function,…
Hybrid spin-mechanical systems provide a platform for integrating quantum registers and transducers. Efficient creation and control of such systems require a comprehensive understanding of the individual spin and mechanical components as…
Various methods have been explored to prepare the spin-adapted ground state, the lowest energy state within the Hilbert space constrained by externally specified values of the total spin magnitude and the spin-$z$ component. In such problem…
Development of exponentially scaling methods has seen great progress in tackling larger systems than previously thought possible. One such technique, full configuration interaction quantum Monte Carlo, is a useful algorithm that allows…
We present a method for network-capable quantum computing that relies on holographic spin-wave excitations stored collectively in ensembles of qubits. We construct an orthogonal basis of spin waves in a one-dimensional array and show that…
A new state specific correlation correction to configuration interaction singles (CIS) excitation energies is preseted using coupled cluster perturbation theory (CCPT). General expressions for CIS-CCPT are derived and expanded explicitly to…
A method is proposed for constructing an exact ground-state wave function of a two-dimensional model with spin 1/2. The basis of the method is to represent the wave function by a product of fourth-rank spinors associated with the sites of a…
\textsc{Quantum Package} is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods…
The few determinant (FED) methodology, introduced in our previous works for 1D lattices, is here adapted for the repulsive two-dimensional Hubbard model at half-filling and with finite doping fractions. Within this configuration mixing…
The spin density wave (SDW) state of the uniform electron gas is investigated in the exact exchange approximation of noncollinear spin density functional theory (DFT). Unlike in Hartree-Fock theory, where the uniform paramagnetic state of…
In recent work, we initiated a research program aimed at the systematic investigation of quantum superintegrable systems describing the interaction of two non-relativistic spin-$1/2$ particles in three-dimensional Euclidean space. In that…
We present a quantum algorithm for the simulation of molecular systems that is asymptotically more efficient than all previous algorithms in the literature in terms of the main problem parameters. As in previous work [Babbush et al., New…
Precise control of quantum systems is of fundamental importance for quantum device engineering, such as is needed in the fields of quantum information processing, high-resolution spectroscopy and quantum metrology. When scaling up the…
Two-level quantum systems with strong spin-orbit coupling allow for all-electrical qubit control and long-distance qubit coupling via microwave and phonon cavities, making them of particular interest for scalable quantum information…
We apply the correlation matrix Hamiltonian reconstruction technique to the two-dimensional Gutzwiller-projected Fermi sea and {\pi}-flux states on finite-sized square and triangular lattices. Our results indicate no spin Hamiltonian with…
The antisymmetrized geminal power (AGP) wave function has a long history and considerable conceptual appeal, but in many situations its accuracy is wanting. Here, we consider a form of configuration interaction (CI) based upon the AGP wave…
An improved algorithm to evaluate the nonrelativistic three-electron Hylleraas-Configuration Interaction (Hy-CI) kinetic energy integrals over Slater orbitals and the Hamiltonian in Hylleraas coordinates is shown. The resulting analytical…
Accurate determination of the full momentum-dependent spin susceptibility $\chi(\mathbf{q}) $ is very important for the description of magnetism and superconductivity. While in principle the formalism for calculating $\chi(\mathbf{q})$ in…
Artificial square spin ices are structures composed of magnetic elements arranged on a geometrically frustrated lattice and located on the sites of a two-dimensional square lattice, such that there are four interacting magnetic elements at…
We present a symmetry-adapted perturbation theory (SAPT) for the interaction of two high-spin open-shell molecules (described by their restricted open-shell Hartree-Fock determinants) resulting in low-spin states of the complex. The…