Related papers: First-principles Hubbard parameters with automated…
Despite its widespread use in materials science, conventional molecular dynamics (MD) simulations are severely constrained by timescale limitations. To address this shortcoming, we propose an empirical formulation of accelerated MD method,…
In the present work, we investigate the computational efficiency afforded by higher-order finite-element discretization of the saddle-point formulation of orbital-free density functional theory. We first investigate the robustness of viable…
We merge advanced ab initio schemes (standard density functional theory, hybrid functionals and the GW approximation) with model Hamiltonian approaches (tight-binding and Heisenberg Hamiltonian) to study the evolution of the electronic,…
Several puzzling aspects of interplay of the experimental lattice distortion and the the magnetic properties of four narrow $t_{2g}$-band perovskite oxides (YTiO$_3$, LaTiO$_3$, YVO$_3$, and LaVO$_3$) are clarified using results of…
We calculate the effective Coulomb interactions between holes in dimers of the organic molecule BEDT-TTF in vacuo. We use density functional theory (DFT) to parameterise Hubbard models for beta and kappa phase organic charge transfer salts.…
Variational quantum algorithms on bosonic quantum processors are an emerging paradigm for quantum chemistry calculations, exploiting the natural alignment between molecular structure and harmonic oscillator-based hardware. We introduce the…
We investigate the use of programmable optical lattices for quantum simulation of Hubbard models, determining analytic expressions for the hopping and Hubbard U, finding that they are suitable for emulating strongly correlated systems with…
Atomistic foundation models constitute a paradigm shift in computational materials science by providing universal machine-learned interatomic potentials with broad transferability across chemical spaces. Although fine-tuning is essential…
The accurate prediction of the electronic properties of materials at a low computational expense is a necessary conditions for the development of effective high-throughput quantum-mechanics (HTQM) frameworks for accelerated materials…
The Hubbard-I approximation is generalized to allow for direct evaluation of the equal-time anomalous two-electron propagator for Hubbard model on two-dimensional square lattice. This propagator is compared against the quantum Monte Carlo…
By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semi-local density functional theory (DFT), and thereby furnish a more accurate and reliable description of the electronic structure in…
We have integrated density functional theory (DFT) into quantitative convergent-beam electron diffraction (QCBED) to create a synergy between experiment and theory called QCBED-DFT. This synergy resides entirely in the electron density…
Interfacing unbiased quantum Monte Carlo simulations with state-of-art analytic continuation techniques, we obtain exact numerical results for dynamical density and spin correlations in the attractive Hubbard model, describing a…
Computational studies of chemical reactions in complex environments such as proteins, nanostructures, or on surfaces require accurate and efficient atomistic models applicable to the nanometer scale. In general, an accurate parametrization…
This is the second part of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures, aiming at a predictive first-principles platform that combines ab-initio molecular…
This paper investigates the simultaneous identification of a spatially dependent potential and the initial condition in a subdiffusion model based on two terminal observations. The existence, uniqueness, and conditional stability of the…
This work proposes a new efficient approach for calculating the bending stiffness of two-dimensional materials using simple atomistic tests on small periodic unit cells. The tests are designed such that bending deformations are dominating…
We investigate bound states in the one-dimensional two-particle Bose-Hubbard model with an attractive ($V> 0$) impurity potential. This is a one-dimensional, discrete analogy of the hydrogen negative ion H$^-$ problem. There are several…
The H-formulation, used abundantly for the simulation of high temperature superconductors, has shown to be a very versatile and easily implementable way of modeling electromagnetic phenomena involving superconducting materials. However, the…
An essential ingredient in many model Hamiltonians, such as the Hubbard model, is the effective electron-electron interaction $U$, which enters as matrix elements in some localized basis. These matrix elements provide the necessary…