Related papers: Full Configuration Interaction wave function as a …
Density functional theory (DFT) and beyond-DFT methods are often used in combination with photoelectron spectroscopy to obtain physical insights into the electronic structure of molecules and solids. The Kohn-Sham eigenvalues are not…
Simulating entangled atoms is a prerequisite to modeling quantum materials and remains an outstanding challenge for theory. I introduce a correlated wavefunction approach capable of simulating large entangled systems, and demonstrate its…
We consider the extension of the standard single-determinant Kohn-Sham method to the case of a multiconfiguration trial wavefunction. By applying the rigorous Kohn-Sham method to this case, we construct the proper interacting and…
Seismic waves bring information from the physical properties of the earth to the surface. Full waveform inversion (FWI) is a local optimization technique which tries to invert the recorded wave fields to the physical properties. An…
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…
The optimized-effective-potential (OEP) method is a special technique to construct local Kohn-Sham potentials from general orbital-dependent energy functionals. In a recent publication [M. Betzinger, C. Friedrich, S. Bl\"ugel, A. G\"orling,…
The semistochastic heat-bath configuration interaction (SHCI) method is a selected configuration interaction plus perturbation theory method that has provided near-full configuration interaction (FCI) levels of accuracy for many systems…
The optimized effective potential method is formulated as a convex minimization problem. This formulation does not require assumptions about $v$-representability nor functional differentiability. The formulation provides a natural framework…
The spectrum of excited states observed in the finite volume of lattice QCD is governed by the discrete symmetries of the cubic group. This finite group permits the mixing of orbital angular momentum quanta in the finite volume. As…
The bound state wave functions for a wide class of exactly solvable potentials are found utilizing the quantum Hamilton-Jacobi formalism. It is shown that, exploiting the singularity structure of the quantum momentum function, until now…
The Projected Configuration Interaction (PCI) method starts from a collection of mean-field wave functions, and builds up correlated wave functions of good symmetry. It relies on the Generator Coordinator Method (GCM) techniques, but it…
We present the concept, derivation, and implementation of dynamical configuration interaction, a quantum embedding theory that combines Green's function methodology with the many-body wave function. In a strongly-correlated active space, we…
In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the dependence of the energy of an orbital on its fractional occupation. This unphysical behavior translates into qualitative and quantitative errors…
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…
Density functional theory maps an interacting Hamiltonian onto the Kohn-Sham Hamiltonian, an explicitly free model with identical local fermion densities. Using the interaction distance, the minimum distance between the ground state of the…
Fluid-Structure Interaction (FSI) can be investigated by means of non-linear Finite Element Models (FEM), suitable to capture large deflections of structural parts interacting with fluids, and Computational Fluid Dynamics (CFD). High…
Estimating the ground-state energy of a quantum system is one of the most promising applications for quantum algorithms. Here we propose a variational quantum eigensolver (VQE) \emph{Ansatz} for finding ground state configuration…
In the present work, we introduce a Self-Consistent Density-Functional Embedding technique, which leaves the realm of standard energy-functional approaches in Density Functional Theory and targets directly the density-to-potential mapping…
One of the potential applications of a quantum computer is solving quantum chemical systems. It is known that one of the fastest ways to obtain somewhat accurate solutions classically is to use approximations of density functional theory.…
We propose an improved scheme to construct many-body trial wave functions for fractional Chern insulators (FCI), using one-dimensional localized Wannier basis. The procedure borrows from the original scheme on a continuum cylinder, but is…