Related papers: Orbital Optimization in Selected Configuration Int…
This study proposes a new automated strategy for designing and optimizing three-dimensional interplanetary low-thrust (LT) trajectories. The method formulates the design as a hybrid optimal control problem and solves it using a two-step…
Trajectory optimization of low-thrust perturbed orbit rendezvous is a crucial technology for space missions in low Earth orbits, which is difficult to solve due to its initial value sensitivity, especially when the transfer trajectory has…
Quantum mechanical calculations of core electron binding energies (CEBEs) leading to 2p hole states are relevant to interpreting L-edge x-ray photo-electron spectroscopy (XPS), as well as higher edges. Orbital-optimized density functional…
We present a natural orbital-based implementation of the intermediate Hamiltonian Fock space coupled-cluster method for (1,1) sector of Fock space. The use of natural orbital significantly reduces the computational cost and can…
This paper presents a continuous optimization approach to DCOC and its application to spacecraft high-precision attitude control. The approach computes a control input sequence that maximizes the time-before-exit by solving a nonlinear…
Facilitated by a rigorous partitioning of a molecular system's orbital basis into two fundamental subspaces - a reference and an expansion space, both with orbitals of unspecified occupancy - we generalize our recently introduced many-body…
We introduce the pCI software package for high-precision atomic structure calculations. The standard method of calculation is based on the configuration interaction (CI) method to describe valence correlations, but can be extended to attain…
The screened quasi-relativistic potential is used for describing spin-orbit splitting in $^{3}P_{J}$ waves of quark-antiquark system. Fermi-Breit equation is solved numerically in configuration interaction approximation. This approximation…
We present an atomic orbital based approximate scheme for self-interaction correction (SIC) to the local density approximation of density functional theory. The method, based on the idea of Filippetti and Spaldin [Phys. Rev. B 67, 125109…
We report an approach for determination of zero-field splitting parameters from four-component relativistic calculations. Our approach involves neither perturbative treatment of spin-orbit interaction nor truncation of the spin-orbit…
The core of this thesis is the path-integral formulation of quantum field theory and its ability to describe strongly-coupled quantum many-body systems of finite size. Collective behaviors can be efficiently described in such systems…
Quantum-selected configuration interaction (QSCI) is a novel quantum-classical hybrid algorithm for quantum chemistry calculations. This method identifies electron configurations having large weights for the target state using quantum…
Inspired by our earlier semi-stochastic work aimed at converging high-level coupled-cluster (CC) energetics [J. E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017); J. Chem. Phys. 154, 124103 (2021)], we propose a novel…
The correction of the self-interaction error (SIE) that is inherent to all standard density functional theory (DFT) calculations is an object of increasing interest. In this article we apply the very recently developed Fermi-orbital based…
It has recently been shown that configuration state functions (CSF) with local orbitals can provide a compact reference state for low-spin open-shell electronic structures, such as antiferromagnetic states. However, optimizing a low-spin…
Semidefinite programming (SDP) is widely acknowledged as one of the most effective methods for deriving the tightest lower bounds of the optimal power flow (OPF) problems. In this paper, an enhanced semidefinite relaxation model that…
In ruthenate materials, non-Fermi liquid (NFL) phases have been observed. We used the natural orbitals renormalization group (NORG) method as an impurity solver for dynamical mean-field theory (DMFT) to study a three-orbital…
This paper presents a novel approach for collision avoidance in optimal and model predictive control, in which the environment is represented by a large number of points and the robot as a union of padded polygons. The conditions that none…
We present three modifications to our recently introduced fast randomized iteration method for full configuration interaction (FCI-FRI) and investigate their effects on the method's performance for Ne, H$_2$O, and N$_2$. The initiator…
Quantum-selected configuration interaction (QSCI) utilizes an input quantum state on a quantum device to select important bases (electron configurations in quantum chemistry) that define a subspace in which to diagonalize a target…