Related papers: A Perturbative Super-CI Approach for orbital optim…
We study the interplay effect of spin-orbit coupling(SOC) and optical lattice to the single-particle physics and superfluid-insulator transition in ultracold Fermi gases. We consider the type of SOC that has been realized in cold atoms…
We present an implementation of coupled-perturbed complete active space self-consistent field (CP-CASSCF) theory for the computation of nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals and Cholesky decomposed…
The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored…
We derive the universal relations for an ultracold two-component Fermi gas with spin-orbit coupling (SOC) $\sum_{\alpha,\beta=x,y,z}\lambda_{\alpha\beta}\sigma_{\alpha}p_{\beta}$, where $p_{x,y,z}$ and $\sigma_{x,y,z}$ are the single-atom…
The article deals with the extension of the relativistic double-ionization equation-of-motion coupled-cluster (DI-EOMCC) method [H. Pathak et al. Phys. Rev. A 90, 010501(R) (2014)] for the molecular systems. The Dirac-Coulomb (DC)…
The previously proposed ansatz for density cumulant theory that combines orbital-optimization and a parameterization of the 2-electron reduced density matrix cumulant in terms of unitary coupled cluster amplitudes (OUDCT) is carefully…
This work presents a novel approach to distribute orbitals into subspaces within electron-pairing-based natural orbital functionals (NOFs). This approach modifies the coupling between weakly and strongly occupied orbitals by applying an…
The multi-configurational self-consistent field theory is considered the standard starting point for almost all multireference approaches required for strongly-correlated molecular problems. The limitation of the approach is generally given…
In this work, we formulate a path-integral optimization for two dimensional conformal field theories perturbed by relevant operators. We present several evidences how this optimization mechanism works, based on calculations in free field…
It is shown that four-component (4C), quasi-four-component (Q4C), and exact two-component (X2C) relativistic Hartree-Fock (HF) equations can be implemented in an unified manner, by making use of the atomic nature of the small components of…
We present a fully variational generalization of the pseudo self-interaction correction (VPSIC) approach previously presented in two implementations based on plane-waves and atomic orbital basis set, known as PSIC and ASIC, respectively.…
This paper introduces an interacting-particle optimization method tailored to possibly non-convex composite optimization problems, which arise widely in signal processing. The proposed method, \emph{ProxiCBO}, integrates consensus-based…
Cosmological perturbation theory is a powerful tool to predict the statistics of large-scale structure in the weakly non-linear regime, but even at 1-loop order it results in computationally expensive mode-coupling integrals. Here we…
It is shown that a prechosen set of occupied/virtual valence/core atomic/fragmental orbitals can be transformed to an equivalent set of localized occupied/virtual pre-molecular orbitals (pre-LMO), which can then be taken as probes to select…
We introduce a multi-phase rocket landing guidance framework that can handle nonlinear dynamics and does not mandate any additional mixed-integer or nonconvex constraints to handle discrete temporal events/switching. To achieve this, we…
We extend the two-particle self-consistent method proposed by Vilk and Tremblay (J. Phys. I France 7, 1309-1368 (1997)) to study superconductivity in multi-orbital systems. Starting with the sum rules for the spin and charge…
Security-constrained unit commitment with alternating current optimal power flow (SCUC-ACOPF) is a central problem in power grid operations that optimizes commitment and dispatch of generators under a physically accurate power transmission…
Spin and orbital are two basic degrees of freedom that play significant roles in exploring exotic quantum phases in optical lattices with synthetic spin-orbit coupling (SOC) and high orbital bands, respectively. Here, we combine these two…
We study the combination of orbital-optimized density cumulant theory and a new parameterization of the reduced density matrices in which the variables are the particle-hole cumulant elements. We call this combination O$\lambda$DCT. We find…
The Optimal Power Flow (OPF) problem is central to the reliable and efficient operation of power systems, yet its non-convex nature poses significant challenges for finding globally optimal solutions. While convex relaxation techniques such…