Related papers: A DFT+U type functional derived to explicitly addr…
Let $\mathbb{D}(u)$ be the Dirichlet energy of a map $u$ belonging to the Sobolev space $H^1_{u_0}(\Omega;\mathbb{R}^2)$ and let $A$ be a subclass of $H^1_{u_0}(\Omega;\mathbb{R}^2)$ whose members are subject to the constraint $\det \nabla…
The magnetic properties of CrI$_3$ monolayers, which were recently measured, have been investigated considering electronic repulsion and localization effects in Cr 3d orbitals. In this study, we propose a DFT approach using Hubbard U…
The solution of complex many-body lattice models can often be found by defining an energy functional of the relevant density of the problem. For instance, in the case of the Hubbard model the spin-resolved site occupation is enough to…
A degenerate perturbation $k\cdot p$ approach for effective mass calculations is implemented in the all-electron density functional theory (DFT) package WIEN2k. The accuracy is tested on major group IVA, IIIA-VA, and IIB-VIA semiconductor…
The Mott-Hubbard metal-insulator transition is studied within a simplified version of the Dynamical Mean-Field Theory (DMFT) in which the coupling between the impurity level and the conduction band is approximated by a single pole at the…
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…
The channel-decomposed functional renormalization group (FRG) approach, most recently in the variant of truncated-unity-(TU-)FRG, has so far been used for various two-dimensional model systems. Yet, for many interesting material systems the…
In the paper we consider a functional-difference operator $H=U+U^{-1}+V$, where $U$ and $V$ are self-adjoint Weyl operators satisfying $UV=q^{2}VU$ with $q=e^{\pi i\tau}$ and $\tau>0$. The operator $H$ has applications in the conformal…
Two of the most popular quantum mechanical models of interacting fermions are compared to each other and to potentially exact solutions for a pair of contact-interacting fermions trapped in a 1D double-well potential, a model of atoms in a…
In this work we study the existence of solution for a class of fractional differential equation given by \begin{eqnarray}\label{eq00} _{t}D_{\infty}^{\alpha}{_{-\infty}}D_{t}^{\alpha}u(t) + u(t) = & f(t,u(t))\\ u\in…
Given a complex manifold $X$ and a smooth positive function $\eta$ thereon, we perturb the standard differential operator $d=\partial + \bar\partial$ acting on differential forms to a first-order differential operator $D_\eta$ whose…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for large-scale ab-initio calculations (reaching $\sim 100,000$ electrons) using Kohn-Sham density functional theory (DFT). DFT-FE is based on a local…
The dynamical fluctuations in approaches such as dynamical mean-field theory (DMFT) allow for the self-consistent optimization of a local fragment, hybridized with a true correlated environment. We show that these correlated environmental…
Recent work has deployed linear combinations of unitaries techniques to reduce the cost of fault-tolerant quantum simulations of correlated electron models. Here, we show that one can sometimes improve upon those results with optimized…
The phase behavior and kinetic pathways of Li1+xV3O8 are investigated by means of density functional theory (DFT) and a cluster expansion (CE) methodology that approximates the system Hamiltonian in order to identify the lowest energy…
While multiband systems are usually considered for flat-band physics, here we study one-band models that have flat portions in the dispersion to explore correlation effects in the 2D repulsive Hubbard model in an intermediate coupling…
We demonstrate that Daubechies wavelets can be used to construct a minimal set of optimized localized contracted basis functions in which the Kohn-Sham orbitals can be represented with an arbitrarily high, controllable precision. Ground…
In this study, we evaluate the predictive power of density functional theory (DFT) for the magnetic properties of MnBi\(_2\)Te\(_4\) (MBT), an intrinsically magnetic topological insulator with potential applications in spintronics and…
For classical many-body systems subject to Brownian dynamics we develop a superadiabatic dynamical density functional theory (DDFT) for the description of inhomogeneous fluids out-of-equilibrium. By explicitly incorporating the dynamics of…