Related papers: Efficient implementation of the Gutzwiller variati…
We propose a method that incorporates explicit derivative discontinuity of the total energy with respect to the number of electrons and treats both delocalization and static correlation effects in density functional calculations. Our…
First-principles Hubbard-corrected approximate density-functional theory (DFT+U) is a low-cost, potentially high throughput method of simulating materials, but it has been hampered by empiricism and inconsistent band-gap correction in…
Simulations of quantum matter rely mainly on Kohn-Sham density functional theory (DFT), which often fails for strongly correlated systems. Quantum embedding (QE) theories address this limitation by mapping the system onto an auxiliary…
A variational treatment of the Gutzwiller - renormalized t-J Hamiltonian combined with the mean-field (MF) approximation is proposed, with a simultaneous inclusion of additional consistency conditions. Those conditions guarantee that the…
We use the Gutzwiller variational many-body theory to investigate the stability of orbitally ordered states in a two-band Hubbard-model without spin degrees of freedom. Our results differ significantly from earlier Hartree-Fock calculations…
In approximate density functional theory (DFT), the self-interaction error is an electron delocalization anomaly associated with underestimated insulating gaps. It exhibits a predominantly quadratic energy-density curve that is amenable to…
We consider strongly correlated limit of variants of the Hubbard model (HM) in which on parts of the system it is energetically favourable to project out doublons from the low energy Hilbert space while on other sites of the system it is…
We consider a Gierer-Meinhardt system on a surface coupled with a parabolic PDE in the bulk, the domain confined by this surface. Such a model was recently proposed and analyzed for two-dimensional bulk domains by Gomez, Ward and Wei (SIAM…
This paper presents a renormalization approach to many-particle systems. By starting from a bare Hamiltonian ${\cal H}= {\cal H}_0 +{\cal H}_1$ with an unperturbed part ${\cal H}_0$ and a perturbation ${\cal H}_1$,we define an effective…
The simulation of many-body open quantum systems is key to solving numerous outstanding problems in physics, chemistry, material science, and in the development of quantum technologies. Near-term quantum computers may bring considerable…
We propose an accurate variational Monte Carlo method applicable in the presence of the strong spin-orbit interaction. Our variational wave functions consist of generalized Pfaffian-Slater wave functions that involve mixtures of singlet and…
Simulating the Hubbard model is of great interest to a wide range of applications within condensed matter physics, however its solution on classical computers remains challenging in dimensions larger than one. The relative simplicity of…
In electronic structure methods based on the correction of approximate density-functional theory (DFT) for systematic inaccuracies, Hubbard $U$ parameters may be used to quantify and amend the self-interaction errors ascribed to selected…
In this work we study the two-orbital Hubbard model on a square lattice in the presence of hybridization between nearest-neighbor orbitals and a crystal-field splitting. We use a highly reliable numerical technique based on the density…
Consider the elastic scattering of an incident wave by a rigid obstacle in three dimensions, which is formulated as an exterior problem for the Navier equation. By constructing a Dirichlet-to-Neumann (DtN) operator and introducing a…
We investigate the possibility and stability of bandferromagnetism in the single-band Hubbard model. This model poses a highly non-trivial many-body problem the general solution of which has not been found up to now. Approximations are…
While pseudospectral (PS) methods can feature very high accuracy, they tend to be severely limited in terms of geometric flexibility. Application of global radial basis functions overcomes this, however at the expense of problematic…
In this paper we present a formally fourth-order accurate hybrid-variable method for the Euler equations in the context of method of lines. The hybrid-variable (HV) method seeks numerical approximations to both cell-averages and nodal…
We present a time-dependent variational approach with the multiple Davydov $D_2$ trial state to simulate the dynamics of light-matter systems when the field is in a coherent state with an arbitrary finite mean photon number. The variational…
We propose new approach for treatment of local and non-local interactions in correlated electronic systems, which uses self-energy and the two-particle irreducible vertices, obtained from (extended) dynamical mean-field theory, as an input…