Related papers: Relativistic Internally Contracted Multireference …
The electronic structure of the ICl+ molecular ion is investigated by using high-level multireference configuration interaction (MRCI) method. To improve computational accuracy, Davidson corrections, spin-orbit coupling (SOC), and…
This work develops and illustrates a new method of calculating "chemically accurate" electronic wavefunctions (and energies) via a truncated full configuration interaction (CI) procedure which arguably circumvents the large matrix…
In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet…
Electron-impact vi->vf vibrational excitations cross sections, involving rovibrationally excited N_{2}(v_{i}, J) and NO(v_{i}, J) molecules (fixed J), are calculated for collisions occurring through the nitrogen resonant electronic state…
We describe in detail how the different components of a multi-phase transport (AMPT) model, that uses the Heavy Ion Jet Interaction Generator (HIJING) for generating the initial conditions, Zhang's Parton Cascade (ZPC) for modeling partonic…
Relativistic magnetic hyperfine interaction Hamiltonian based on the Douglas-Kroll-Hess (DKH) theory up to the second order is implemented within the ab initio multireference methods including spin-orbit coupling in the Molcas/OpenMolcas…
We demonstrate behaviors of correlation effects in the calculations of atomic properties through two commonly employed many-body methods; namely multiconfiguration Dirac-Hartree-Fock (MCDHF) and relativistic coupled-cluster (RCC) methods.…
Treating electron correlation more accurately and efficiently is at the heart of the development of electronic structure methods. In the present work, we explore the use of stochastic approaches to evaluate high-order electron correlation…
Many applications are in need of accurate photoionization cross-sections, especially in the case of complex atoms. Configuration-interaction relativistic many-body perturbation theory (CI-RMBPT) that has been successful in predicting atomic…
We formulate and implement the core-valence separated multireference equation-of-motion driven similarity renormalization group method (CVS-IP-EOM-DSRG) for simulating X-ray photoelectron spectra (XPS) of strongly correlated molecular…
An approximate relativistic two-component Hamiltonian for use in molecular electronic structure calculations is derived in the form of a sum of fixed atom-centered kinetic and spin-orbit operators added to the non-relativistic Hamiltonian.…
Two-body reduced density matrices (2RDMs) encode the essential two-electron physics of electronic states, but their quartic storage cost poses a major limitation in practical workflows. We investigate a simple protocol to compress both…
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 field theory of nonrelativistic fermions interacting via contact interactions can be used to calculate the properties of few-body systems of cold atoms confined in harmonic traps. The state-operator correspondence of Non-Relativistic…
To enrich and enhance the diversity of the \textsc{quest} database of highly-accurate excitation energies [\href{https://doi.org/10.1002/wcms.1517}{V\'eril \textit{et al.}, \textit{WIREs Comput.~Mol.~Sci.}~\textbf{11}, e1517 (2021)}], we…
We present the implementation of relativistic coupled cluster quadratic response theory (QR-CC), following our development of relativistic equation of motion coupled cluster quadratic response theory (QR-EOMCC) [X. Yuan et al., J. Chem.…
Non-covalent interactions (NCIs) play a crucial role in biology, chemistry, material science, and everything in between. To improve pure quantum-chemical simulations of NCIs, we propose a methodology for constructing approximate correlation…
We present our recent progress on the relativistic modeling of electron-nucleus reactions and compare our predictions with inclusive $^{12}$C ($e,e'$) experimental data in a wide kinematical region. The model, originally based on the…
The combined density functional theory and multireference configuration interaction (DFT/MRCI) method is a powerful tool for the calculation of excited electronic states of large molecules. There exists, however, a large amount of…
Strong correlation can be essentially captured with multireference wavefunction methods such as complete active space self-consistent field (CASSCF) or density matrix renormalization group (DMRG). Still, an accurate description of the…