Related papers: A Perturbative Super-CI Approach for orbital optim…
We present the One-orbital Ensemble Self-Consistent Field (OE-SCF) method, an {alternative} orbital-free DFT solver that extends the applicability of DFT to system sizes beyond the nanoscale while retaining the accuracy required to be…
We investigate the performance of a class of compact and systematically improvable Jastrow-Slater wave functions for the efficient and accurate computation of structural properties, where the determinantal component is expanded with a…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
We present a perturbative triples correction to the relativistic quadratic unitary coupled cluster singles and doubles (qUCCSD) method, denoted as qUCCSD[T]. The method builds upon the Hermitian structure of the unitary ansatz and employs a…
We report on a semi-empirical tight binding model for 3C-SiC including the effect of sp3d5s* orbitals and spin-orbital coupling. In this work, we illustrate in detail the method to develop such a model for semiconductors with zincblende…
The Perdew-Zunger (PZ) method provides a way to remove the self-interaction (SI) error from density functional approximations on an orbital by orbital basis. The PZ method provides significant improvements for the properties such as barrier…
The most essential concept in concurrent multiscale methods involving atomistic-continuum coupling is how to define the relation between atomistic and continuum regions. A well-known coupling method that has been frequently employed in…
Spin-orbit coupling (SOC), the intrinsic interaction between a particle spin and its motion, is responsible for various important phenomena, ranging from atomic fine structure to topological condensed matter physics. The recent experimental…
In atomic, molecular, and nuclear physics, the method of complex coordinate rotation is a widely used theoretical tool for studying resonant states. Here, we propose a novel implementation of this method based on the gradient optimization…
We report the derivation and implementation of orbital optimization algorithms for the active space decomposition (ASD) model, which are extensions of complete active space self-consistent field (CASSCF) and its occupation-restricted…
A second-order many-body perturbation correction to the relativistic Dirac-Hartree-Fock energy is evaluated stochastically by integrating 13-dimensional products of four-component spinors and Coulomb potentials. The integration in the real…
This paper presents a hybrid Sequential Convex Programming (SCP) framework for solving the unbalanced three-phase AC Optimal Power Flow (OPF) problem. The method combines a fixed McCormick outer approximation of bilinear voltage-current…
Spin-orbit coupling (SOC) is a relativistic effect, where an electron moving in an electric field experiences an effective magnetic field in its rest frame. In crystals without inversion symmetry, it lifts the spin degeneracy and leads to…
The accurate resolution of the chemical properties of strongly correlated systems, such as biradicals, requires the use of electronic structure theories that account for both multi-reference as well as dynamic correlation effects. A variety…
For many-body methods such as MCSCF and CASSCF, in which the number of one-electron orbitals are optimized and independent of basis set used, there are no problems with using plane-wave basis sets. However, for methods currently used in…
We review recent progress in understanding the different spatial broken symmetries that occur in the normal states of the family of charge-transfer solids (CTS) that exhibit superconductivity (SC), and discuss how this knowledge gives…
The paper addresses a continuous-time continuous-space chance-constrained stochastic optimal control (SOC) problem where the probability of failure to satisfy given state constraints is explicitly bounded. We leverage the notion of exit…
Spin-orbit coupling (SOC) is an essential ingredient in topological materials, conventional and quantum-gas based alike.~Engineered spin-orbit coupling in ultracold atom systems --unique in their experimental control and measurement…
The recently developed localized orbital scaling correction (LOSC) method shows the ability to systematically and size-consistently reduce the delocalization error existing in conventional density functional approximations (DFAs). Applying…
We study the mechanism of the triplet superconductivity (TSC) in Sr$_2$RuO$_4$ based on the multiorbital Hubbard model. The electronic states are studied using the recently developed renormalization group method combined with the…