Related papers: A Perturbative Super-CI Approach for orbital optim…
Core-level spectra of 1s electrons of elements heavier than Ne show significant relativistic effects. We combine advances in orbital optimized DFT (OO-DFT) with the spin-free exact two-component (X2C) model for scalar relativistic effects,…
With the relativistic Coulomb wave function boundary condition, the energies, widths and wave functions of the single proton resonant orbitals for $^{17}$Ne are studied by the analytical continuation of the coupling constant (ACCC) approach…
Fermi-L\"owdin orbital self-interaction-correction (FLOSIC) method uses symmetric orthogonalized Fermi orbitals as localized orbitals in one-electron SIC schemes. In FLOSIC, a set of Fermi orbital descriptors (FOD) that define the FLOs is…
The issue of orbital relaxation in computational core-hole spectroscopy, specifically x-ray absorption, has been a major problem for methods such as equation-of-motion coupled cluster with singles and doubles (EOM-CCSD). The…
We present a stochastic approach to perform strongly contracted n-electron valence state perturbation theory (SC-NEVPT), which only requires one- and two-body reduced density matrices, without introducing approximations. We use this method…
We present a semi-infinite program (SIP) solver for trajectory optimizations of general articulated robots. These problems are more challenging than standard Nonlinear Program (NLP) by involving an infinite number of non-convex, collision…
Four-component Dirac Hartree--Fock is an accurate mean-field method for treating molecular systems where relativistic effects are important. However, the computational cost and complexity of the two-electron interaction makes this method…
Spin-orbit coupling (SOC) is incorporated into the phaseless plane-wave-based auxiliary-field quantum Monte Carlo (pw-AFQMC) method. This integration is implemented using optimized multiple-projector norm-conserving pseudopotentials, which…
With octahedrally coordinated $t_{\rm 2g}$ orbitals which are active at filling $n=2$, the $\rm Sr_2CrO_4$ compound exhibits rich interplay of spin-orbital physics with tetragonal distortion induced crystal field tuning by external agent…
We present a new method for the optimization of large configuration interaction (CI) expansions in the quantum Monte Carlo (QMC) framework. The central idea here is to replace the non-orthogonal variational optimization of CI coefficients…
Intramolecular symmetry-adapted perturbation theory (ISAPT) is a method to compute and decompose the noncovalent interaction energy between two molecular fragments A and B connected via a linker C. The existing ISAPT algorithm displays…
Optimization of low-thrust trajectories that involve a larger number of orbit revolutions is considered a challenging problem. This paper describes a high-precision symplectic method and optimization techniques to solve the minimum-energy…
We propose an efficient algorithm for the recently published electron/hole-transfer Dynamical-weighted State-averaged Constrained CASSCF (eDSC/hDSC) method studying charge transfer states and D$_1$-D$_0$ crossings for systems with odd…
On the basis of the multi-orbital dynamical mean field theory, a three-orbital Hubbard model with a relativistic spin-orbit coupling (SOC) is studied at five electrons per site. The numerical calculations are performed by employing the…
Although selected configuration interaction (SCI) algorithms can tackle much larger Hilbert spaces than the conventional full CI (FCI) method, the scaling of their computational cost with respect to the system size remains inherently…
Constraining cosmological parameters from large-scale structure observations requires precise and accurate tools to compute its properties. While perturbation theory (PT) approaches can serve this purpose, exploration of large parameter…
We investigated effects of a Rashba-type spin-orbit coupling (SOC) on the condensed density and superfluid density tensor of a two-component Fermi gas in the BCS-BEC crossover at zero temperature. In anisotropic three dimensions (3D), we…
We investigate the electronic and magnetic structures and the character and direction of spin and orbital moments of the recently synthesized quadruple perovskite cobaltovanadate CaCo3V4O12 using a selection of methods from density…
Designing a fast and efficient optimization method with local optima avoidance capability on a variety of optimization problems is still an open problem for many researchers. In this work, the concept of a new global optimization method…
Because of their capacity-approaching performance and their complexity/latency advantages, spatially-coupled (SC) codes are among the most attractive error-correcting codes for use in modern dense data storage systems. SC codes are…