Related papers: Block product density matrix embedding theory for …
Dynamic metamolecules (DMMs) are composed of a dielectric core made of hydrogel surrounded by randomly-packed plasmonic beads that can display magnetic resonances when excited by light at optical frequencies. Their optical properties can be…
We propose a field-theoretical approach to a polymer system immersed in an ideal mixture of clustering centers. The system contains several species of these clustering centers with different functionality, each of which connects a fixed…
Dynamical mean-field theory (DMFT) provides an optimal local approximation for correlated lattice systems by mapping the lattice onto a self-consistent effective impurity model. To account for the missing long-range correlations, we propose…
We explore the phase diagram of the Kitaev-Heisenberg model with nearest neighbor interactions on the honeycomb lattice using the exact diagonalization of finite systems combined with the cluster mean field approximation, and supplemented…
This article is a pedagogical introduction to density-functional tight-binding (DFTB) method. We derive it from the density-functional theory, give the details behind the tight-binding formalism, and give practical recipes for…
A stochastic hybrid system, also known as a switching diffusion, is a continuous-time Markov process with state space consisting of discrete and continuous parts. We consider parametric estimation of theQmatrix for the discrete state…
Quantum simulations of many-body systems are among the most promising applications of quantum computers. In particular, models based on strongly-correlated fermions are central to our understanding of quantum chemistry and materials…
We present a method to quantify entanglement in mixed states of highly symmetric systems. Symmetry constrains interactions between parts and predicts the degeneracies of the states. While symmetry alone produces entangled eigenstates, the…
We derive a dynamical mean-field theory for mixtures of interacting bosons and fermions on a lattice (BF-DMFT). The BF-DMFT is a comprehensive, thermodynamically consistent framework for the theoretical investigation of Bose-Fermi mixtures…
Density-functional theory (DFT) has become the workhorse of modern computational chemistry, with dispersion corrections such as the exchange-hole dipole moment (XDM) model playing a key role in high-accuracy modelling of large-scale…
In this article we propose two novel 3D finite element models, denoted method A and B, for electron and hole Drift-Diffusion (DD) current densities. Method A is based on a primal-mixed formulation of the DD model as a function of the…
A variational formulation for the calculation of interacting fermion systems based on the density-matrix functional theory is presented. Our formalism provides for a natural integration of explicit many-particle effects into standard…
A variational ansatz for momentum eigenstates of translation invariant quantum spin chains is formulated. The matrix product state ansatz works directly in the thermodynamic limit and allows for an efficient implementation (cubic scaling in…
We analyze spin density waves (SDWs) in the Hubbard model on a square lattice within the framework of inhomogeneous dynamical mean field theory (iDMFT). Doping the half-filled Hubbard model results in a change of the antiferromagnetic…
We investigate effects of pseudo-spin population imbalance on Mott phases in 1D trapped two-component atomic Fermi gases loaded on optical lattices based on the repulsive Hubbard model in harmonic traps. By using the density matrix…
We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…
In this paper, we address the role of electron-electron interactions on the velocities of spin and charge transport in one-dimensional systems typified by conjugated polymers. We employ the Hubbard model to model electron-electron…
The generalized tight-binding model, being based on the spin-dependent sublattices, is developed to explore the magnetic quantization of monolayer bismuthene. The sp$^{3}$ orbital hybridizations, site energies, nearest and next-nearest…
We combine density-functional theory with density-matrix functional theory to get the best of both worlds. This is achieved by range separation of the electronic interaction which permits to rigorously combine a short-range density…
Diamond defects are among the most promising qubits. Modelling their properties through accurate quantum mechanical simulations can further their development into robust units of information. We use the recently developed capped density…