Related papers: Linear-scaling local natural orbital CCSD(T) appro…
We present recent developments of the Discrete Non-Orthogonal Shell Model (DNO-SM) for nuclear structure studies far from stability. Exact shell-model solutions are obtained for typical open-shell light sd and pf nuclei using non-orthogonal…
Root-mean-square deviation (RMSD) is widely used to assess structural similarity in systems ranging from flexible ligand conformers to complex molecular cluster configurations. Despite its wide utility, RMSD calculation is often challenged…
We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on the use of Slater determinants composed…
We present a new linear scaling method for the energy minimization step of semiempirical and first-principles Hartree-Fock and Kohn-Sham calculations. It is based on the self-consistent calculation of the optimum localized orbitals of any…
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…
Within the framework of linear-scaling Kohn-Sham density functional theory, a robust method for maintaining compact localized orbitals close to the ground state is coupled with nuclear dynamics. This allows to obviate the commonly employed…
The structure of oxide-supported metal nanoclusters plays an essential role in their sharply enhanced catalytic activity over bulk metals. Simulations provide the atomic-scale resolution needed to understand these systems. However, the…
We present a fully variational locally scaled self-interaction corrected (SIC) energy functional using complex optimal orbitals. This represents an important milestone for fully variational SIC energy functionals, which have been shown to…
The focus of this work is OS-CCSD-SPT(2), which is a second-order similarity transformed perturbation theory correction to opposite spin coupled cluster singles doubles, where in the latter the same-spin amplitudes are removed and the…
The construction of the potential energy surface (PES) of even a medium-sized molecule employing correlated theory, such as CCSD(T), is an arduous task due to the high computational cost. In this Letter, we report the possibility of…
We present an open-source update to the spherically-symmetric, general-relativistic hydrodynamics, core-collapse supernova (CCSN) code GR1D (O'Connor & Ott, 2010, CQG, 27, 114103). The source code is available at http://www.GR1Dcode.org. We…
We extend the CCSDTQ implementation in CFOUR to UHF and ROHF references and demonstrate its efficiency. We apply it to basis set convergence of post-CCSDT(Q) corrections for the W4-08 thermochemical dataset. Convergence of…
Despite the great success Kohn-Sham density functional theory (KS-DFT) has achieved, the delocalization error remains a major challenge for commonly used density functional approximations (DFAs), resulting in systematic errors in ionization…
Hybrid density functional theory (DFT) remains intractable for large periodic systems due to the demanding computational cost of exact exchange. We apply the tensor hypercontraction (THC) (or interpolative separable density fitting)…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
The performance of time-independent, orbital optimized calculations of excited states is assessed with respect to charge transfer excitations in organic molecules in comparison to the linear-response time-dependent density functional theory…
We describe a method for imposing the correct electron-nucleus (e-n) cusp in molecular orbitals expanded as a linear combination of (cuspless) Gaussian basis functions. Enforcing the e-n cusp in trial wave functions is an important asset in…
Based on the Watson expansion of the multiple scattering series, we employ a nonlocal translationally invariant nuclear density derived within the symmetry-adapted no-core shell model (SA-NCSM) framework from a chiral…
We have developed TTNOpt, a software package that utilizes tree tensor networks (TTNs) for quantum spin systems and high-dimensional data analysis. TTNOpt provides efficient and powerful TTN computations by locally optimizing the network…
The Trotterized Unitary Coupled Cluster Single and Double (UCCSD) ansatz has recently attracted interest due to its use in Variation Quantum Eigensolver (VQE) molecular simulations on quantum computers. However, when the size of molecules…