Related papers: Large-scale relativistic complete active space sel…
We design a dynamically-weighted state-averaged constrained CASSCF to treat \ul{e}lectrons or \ul{h}oles moving between $n$ molecular fragments (where $n$ can be larger than 2). Within such a so-called eDSCn/hDSCn approach, we consider…
Adiabatic connection models (ACMs), which interpolate between the limits of weak and strong interaction, are powerful tools to build accurate exchange-correlation functionals. If the exact weak-interaction expansion from second-order…
Accurate and efficient theoretical descriptions of lanthanide systems based on ab initio electronic structure theory remain highly challenging due to the complex interplay of strong electronic correlation and significant relativistic…
In the past decade, natural orbital functional (NOF) approximations have emerged as prominent tools for characterizing electron correlation. Despite their effectiveness, these approaches, which rely on natural orbitals and their associated…
Relativistic self-consistent mean-field (SCMF) models naturally account for the coupling of the nucleon spin to its orbital motion, whereas non-relativistic SCMF methods necessitate a phenomenological ansatz for the effective spin-orbit…
We propose a novel general algorithm LHAC that efficiently uses second-order information to train a class of large-scale l1-regularized problems. Our method executes cheap iterations while achieving fast local convergence rate by exploiting…
The Stochastic Green Function (SGF) algorithm is able to simulate any Hamiltonian that does not suffer from the so-called "sign problem". We propose a new global space-time update scheme for the SGF algorithm which, in addition to being…
It is demonstrated that the commonly applied self interaction correction (SIC) used in density functional theory does not remove all self interaction. We present as an alternative a novel method which, by construction, is totally free from…
We develop a second order correction to commonly used density functional approximations (DFA) to eliminate the systematic delocalization error. The method, based on the previously developed global scaling correction (GSC), is an exact…
A robust density fitting method for calculating Coulomb matrix elements over Bloch functions based on calculation of two- and three-center matrix elements of the Ewald potential is described and implemented in a Gaussian orbital basis in…
The simplest flavor of the Effective Field Theory of Large Scale Structure is based on Newtonian equations and describes the nonlinear matter density and velocity using Einstein-de-Sitter kernels. Even in the presence of massive neutrinos,…
Analytical templates for the 4-Point Correlation Function (4PCF) covariance matrix have been developed in the past assuming a Gaussian Random Field (GRF). In this work, we present the second part of the beyond GRF calculation of the 4PCF…
Density matrix embedding theory (DMET) [Phys. Rev. Lett.2012, 109, 186404] has been demonstrated as an efficient wave-function-based embedding method to treat extended systems. Despite its success in many quantum lattice models, the…
We have developed a couple of optimal damping algorithms (ODAs) for unrestricted Hartree-Fock (UHF) calculations of open-shell molecular systems. A series of equations were derived for both concurrent and alternate constructions of alpha-…
We present a generalized extension of the recently developed electron/hole-transfer Dynamically-weighted State-Averaged Constrained CASSCF (eDSC/hDSC) method to model charge transfer in the presence of spin-orbit coupling (SOC) for systems…
The multiconfiguration self-consistent field (MCSCF) method is revisited with a specific focus on two-electron systems for simplicity. The wave function is represented as a linear combination of Slater determinants. Both the orbitals and…
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…
The accuracy of reaction energy profiles calculated with multi-configurational electronic structure methods and corrected by multi-reference perturbation theory depends crucially on consistent active orbital spaces selected along the…
One-body reduced density matrix functional theory (RDMFT) provides an alternative to Density Functional Theory (DFT), able to treat static correlation while keeping a relatively low computation scaling. Its disadvantageous cost comes mainly…
Mapping spins to fermions via the Jordan-Wigner (JW) transformation can render mean-field (Hartree-Fock, HF) descriptions effective for strongly correlated spin systems. As established in recent work, the application of such approaches is…