Related papers: Fermi-L\"owdin orbital self-interaction correction…
We propose a state-averaged orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for use on near-term quantum computers. Instead of parameterizing the orbital rotation operator in…
We use the recently-developed Heat-bath Configuration Interaction (HCI) algorithm as an efficient active-space solver to perform multi-configuration self-consistent field calculations (HCISCF) with large active spaces. We give a detailed…
This paper presents a novel numerical method for the Newton seismic full-waveform inversion (FWI). The method is based on the full-space approach, where the state, adjoint state, and control variables are optimized simultaneously. Each…
Localized orbital coupled cluster theory has recently emerged as an nonempirical alternative to DFT for large systems. Intuitively, one might expect such methods to perform less well for highly delocalized systems. In the present work, we…
In this study, approximate analytical solution of Schr\"odinger, Klein-Gordon and Dirac equations under the Tietz-Wei (TW) diatomic molecular potential are represented by using an approximation for the centrifugal term. We have applied…
Vacuum polarisation (VP) and electron self energy (SE) are implemented and evaluated as quantum electrodynamic (QED) corrections in a (quasi-relativistic) two-component zeroth order regular approximation (ZORA) framework. For VP, the…
We present a numerical algorithm that enables a phase-space adaptive Eulerian Vlasov-Fokker-Planck (VFP) simulation of an inertial confinement fusion (ICF) capsule implosion. The approach relies on extending a recent mass, momentum, and…
Density functional calculations of Rydberg excited states up to high energy are carried out for several molecules using an approach where the orbitals are variationally optimized by converging on saddle points on the electronic energy…
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…
Using finite basis sets, it is shown how to construct a local Hamiltonian, such that one of its infinitely many degenerate eigenfunctions is the ground state full configuration interaction (FCI) wave function in that basis set. Formally,…
A few self-consistent schemes to solve the Hedin equations are presented. They include vertex corrections of different complexity. Commonly used quasiparticle approximation for the Green function and static approximation for the screened…
For large-scale computation of the exchange coupling constants $J_{ij}$, we reconstruct the Liechtenstein formula for localized orbital representation and simplify the energy integrations by adopting the finite pole approximation of the…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
We propose an experimental scheme to simulate the fractionalization of particle number by using a one-dimensional spin-orbit coupled ultracold fermionic gas. The wanted spin-orbit coupling, a kink-like potential, and a…
We present a wide-reaching revamp of the generalized many-body expanded full configuration interaction (MBE-FCI) method. First, we outline how to automatize the selection of reference active spaces whereby the inherent bias introduced…
In this paper, we solve a set of hierarchy equations for the reduced statistical density operator in a grand canonical ensemble for an identical many-body fermion system without or with two-body interaction. We take the single-particle…
A novel numerical formulation for solving fluid-structure interaction (FSI) problems is proposed where the fluid field is spatially discretized using smoothed particle hydrodynamics (SPH) and the structural field using the finite element…
Coupled cluster (CC) methods are among the most accurate methods in quantum chemistry. However, the standard CC linear response formulation is not gauge invariant resulting in errors when modelling properties like optical rotation and…
We develop a method that can constrain any local exchange-correlation potential to preserve ba-sic exact conditions. Using the method of Lagrange multipliers, we calculate for each set of given Kohn-Sham orbitals, a constraint-preserving…
Calculations of various corrections to the g factor of Li-like ions are presented, which result in a significant improvement of the theoretical accuracy in the region Z = 6-92. The configuration-interaction Dirac-Fock method is employed for…