Related papers: A Perturbative Super-CI Approach for orbital optim…
We present an open-shell frozen natural orbital (FNO) approach, which utilizes the second-order Z-averaged perturbation theory (ZAPT2), to reduce the restricted opten-shell Hartree-Fock virtual space size with controllable accuracy. Our…
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…
In this work we extend the results of [1] where, Semiclassical Selfconsistent Configurations (SSC) formalism was introduced. The scheme combines quantum field theory on a background space-time, semiclassical treatment of gravitation and…
The variational inclusion of spin-orbit coupling in self-consistent field (SCF) calculations requires a generalised two-component framework, which permits the single-determinant wave function to completely break spin symmetry. The…
The double ionization potential (DIP) equation-of-motion (EOM) coupled-cluster (CC) method with 4-hole--2-particle (4$h$-2$p$) excitations on top of the CC with singles, doubles, and triples calculation, abbreviated as…
We propose a practical method for accurately evaluating molecular energies using a hybrid approach that integrates fault-tolerant quantum computers with classical computing. Our scheme comprises two complementary methods: quantum dominant…
The efficient computation of observables beyond the total energy is a key challenge and opportunity for fault-tolerant quantum computing approaches in quantum chemistry. Here we consider the symmetry-adapted perturbation theory (SAPT)…
We consider an electron confined in a gated nanowire quantum dot (NQD) with arbitrarily strong spin-orbit coupling (SOC) and weak static magnetic field, and treat the latter as a perturbation to seek the maximal spin-motion entangled states…
Multi-configurational wave-function theory (MC-WFT) that combines complete active space self-consistent field (CASSCF) approach with subsequent state interaction (SI) treatment of spin-orbit coupling (SOC), abbreviated as CASSCF-SO, plays…
We investigated the ground state properties of a two dimensional Fermi superfluid with an anisotropic spin-orbit coupling (SOC) using path-integral field theoretical method. Within the framework of mean-field theory, we obtained the…
A pivotal task for quantum computing is to speed up solving problems that are both classically intractable and practically valuable. Among these, combinatorial optimization problems have attracted tremendous attention due to their broad…
The extension of the highly-optimized local natural orbital (LNO) CCSD(T) method is presented for high-spin open-shell molecules. The techniques enabling the outstanding efficiency of the closed-shell LNO-CCSD(T) variant are adopted,…
Stochastic Optimization is a cornerstone of operations research, providing a framework to solve optimization problems under uncertainty. Despite the development of numerous algorithms to tackle these problems, several persistent challenges…
The combinatorial scaling of configuration interaction (CI) has long restricted its applicability to only the simplest molecular systems. Here, we report the first numerically exact CI calculation exceeding one quadrillion ($10^{15}$)…
We propose a method of atom-interferometry using a spinor Bose-Einstein condensate (BEC) with a time-varying magnetic field acting as a coherent beam-splitter. Our protocol creates long-lived superpositional counterflow states, which are of…
We study a two-grid strategy for decoupling the time-dependent Poisson-Nernst-Planck equations describing the mass concentration of ions and the electrostatic potential. The computational system is decoupled to smaller systems by using…
In this work, we present a one-step second-order converger for state-specific (SS) and state-averaged (SA) complete active space self-consistent field (CASSCF) wave functions. Robust convergence is achieved through step restrictions using a…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
Symplectic symmetry approach to clustering (SSAC) in atomic nuclei, recently proposed, is modified and further developed in more detail. It is firstly applied to the light two-cluster $^{20}$Ne + $\alpha$ system of $^{24}$Mg, the latter…
Spin-orbit coupling (SOC) is central to many physical phenomena, including fine structures of atomic spectra and quantum topological matters. Whereas SOC is in general fixed in a physical system, atom-laser interaction provides physicists a…