Related papers: Variational density functional calculations of exc…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…
Use of density-functional theory in a $\Delta$self-consistent field framework result in both the ground- and two lowest electronicly excited states of the NaCl and LiCl. The accuracy of this method is confirmed using a multi-configuration…
In this study, we extend the multicomponent heat-bath configuration interaction (HCI) method to excited states. Previous multicomponent HCI studies have been performed using only the variational stage of the HCI algorithm as they have…
State-dependent quantum electrodynamic corrections are evaluated for the hyperfine splitting of nS states for arbitrary principal quantum number n. The calculations comprise both the self-energy and the vacuum-polarization correction of…
We extend our recently-developed heat-bath configuration interaction (HCI) algorithm, and our semistochastic algorithm for performing multireference perturbation theory, to the calculation of excited-state wavefunctions and energies. We…
We present a stable and systematically improvable quantum Monte Carlo (QMC) approach to calculating excited-state energies, which we implement using our fast randomized iteration method for the full configuration interaction problem…
For the computational prediction of core electron binding energies in solids, two distinct kinds of modelling strategies have been pursued: the $\Delta$-Self-Consistent-Field method based on density functional theory (DFT), and the GW…
For a conformal field theory (CFT) deformed by a relevant operator, the entanglement entropy of a ball-shaped region may be computed as a perturbative expansion in the coupling. A similar perturbative expansion exists for excited states…
In this paper we consider excited state g-functions, that is, overlaps between boundary states and excited states in boundary conformal field theory. We find a new method to calculate these overlaps numerically using a variation of the…
Electronic structure calculations, such as in the Hartree-Fock or Kohn-Sham density functional approach, require an initial guess for the molecular orbitals. The quality of the initial guess has a significant impact on the speed of…
Quantum chemistry simulations offer a cost-effective way for computational design of BODIPY photosensitizers with potential use in photodynamic therapy (PDT). However, accurate predictions of photophysical properties, such as excitation…
We examine applicability of the valence bond basis correlator product state ansatz, equivalent to the restricted Boltzmann machine quantum artificial neural network ansatz, and variational Monte Carlo method for direct optimization of…
We advance the study of flat space holography by computing the entanglement entropy of highly excited states in two-dimensional Carrollian/Galilean Conformal Field Theories (C/G CFTs). Our approach is centered on a novel, physically…
The uniform electron gas (UEG) is a cornerstone of density-functional theory (DFT) and the foundation of the local-density approximation (LDA), one of the most successful approximations in DFT. In this work, we extend the concept of UEG by…
Hydrogen bonding is an important non-covalent interaction that plays a major role in molecular self-organization and supramolecular structures. It can be described accurately with ab initio quantum chemical wave function methods, which…
The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be performed on small active spaces of ~20 electrons in ~20 orbitals…
The quantum mechanical ground state of electrons is described by Density Functional Theory, which leads to large minimization problems. An efficient minimization method uses a selfconsistent field (SCF) solution of large eigenvalue…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
A recently developed self-healing diffusion Monte Carlo algorithm [PRB 79, 195117] is extended to the calculation of excited states. The formalism is based on an excited-state fixed-node approximation and the mixed estimator of the…
The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…