Related papers: Automatic State Interaction with Large Localized A…
Recently, a new distributed implementation of the full configuration interaction (FCI) method has been reported [Gao et al. J. Chem Theory Comput. 2024, 20, 1185]. Thanks to a hybrid parallelization scheme, the authors were able to compute…
We present a multiscale atomistic-to-continuum method for ionic crystals with defects. Defects often play a central role in ionic and electronic solids, not only to limit reliability, but more importantly to enable the functionalities that…
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…
A numerical algorithm for studying strongly correlated electron systems is proposed. The groundstate wavefunction is projected out after numerical renormalization procedure in the path integral formalism. The wavefunction is expressed from…
Fluid-solid interaction (FSI) problems are fundamental in many scientific and engineering applications, yet effectively capturing the highly nonlinear two-way interactions remains a significant challenge. Most existing deep learning methods…
Resonant activation of a synthetic antiferromagnet (SAF) is known to result in a dynamic running state, where the SAF's symmetric spin-flop pair continuously rotates between the two antiparallel ground states of the system, with the two…
We extend the recently proposed heat-bath configuration interaction (HCI) method [Holmes, Tubman, Umrigar, J. Chem. Theory Comput. 12, 3674 (2016)], by introducing a semistochastic algorithm for performing multireference Epstein-Nesbet…
It has recently been shown that the SOiCI approach [J. Phys.: Condens. Matter 34 (2022) 224007], in conjunction with the spin-separated exact two-component relativistic Hamiltonian, can provide very accurate fine structures of systems…
The task of computing wavefunctions that are accurate, yet simple enough mathematical objects to use for reasoning has long been a challenge in quantum chemistry. The difficulty in drawing physical conclusions from a wavefunction is often…
The present paper is devoted to the study of a simple model of interacting electrons in a random background. In a large interval $\Lambda$, we consider $n$ one dimensional particles whose evolution is driven by the Luttinger-Sy model, i.e.,…
We study the equilibrium glassy behavior of a multimode random laser model with nonlinear four-body quenched disordered interactions and a global smoothed-cubic constraint on mode intensities. This constraint, which provides a more…
We present a new second order complete active space self-consistent field implementation to converge wavefunctions for both large active spaces and large atomic orbital (AO) bases. Our algorithm decouples the active space wavefunction…
A novel method for complex fluid-structure interaction (FSI) involving large structural deformation and motion is proposed. The new approach is based on a hybrid fluid formulation that combines the advantages of purely Eulerian (fixed-grid)…
In a recent work, we introduced the foundations of an orthogonally constrained complete active space self-consistent field (OC-CASSCF) framework that produces state-specific molecular orbitals for mutually orthogonal multiconfigurational…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
We consider the photoassociation of a low-density gas of quantum-degenerate trapped fermionic atoms into bosonic molecules in a spherically symmetric harmonic potential. For a dilute system and the photoassociation coupling energy small…
The development of variational density functional theory approaches to excited electronic states is impeded by limitations of the commonly used self-consistent field (SCF) procedure. A method based on a direct optimization approach as well…
The total energies of twenty eight bound S-, P-, D-, F-, G-, H-, and I-states in the three-electron systems Li atom and Be+ ion, respectively, are determined with the use of the Configuration Interaction (CI) with Slater orbitals and L-S…
We introduce a particle-based framework inspired by smoothed particle hydrodynamics (SPH) to simulate the dynamics of a continuous field of coupled phase oscillators. This methodology discretizes the spatial domain into particles and…
In this paper, we describe the manifestation of localized states through coherent and incoherent analyses of a diffuse elastic wavefield inside a two-dimensional metamaterial made of a collection of vertical long beams glued to a thin…