Related papers: Relaxation and Its Effects on Electronic Structure…
Molecular spin qubits offer a versatile platform for quantum information processing due to their synthetic tunability and well-defined electronic structure. Here, a fitted-parameter-free computational framework combining density functional…
We report a detailed theoretical study of the electronic structure, spectral properties, and lattice parameters of bulk FeSe under pressure using a fully charge self-consistent implementation of the density functional theory plus dynamical…
Logarithmic Conformal Field Theories (LCFT) play a key role, for instance, in the description of critical geometrical problems (percolation, self avoiding walks, etc.), or of critical points in several classes of disordered systems…
We investigate in some detail consequences of the effective colour-dielectric formulation of lattice gauge theory using the light-cone Hamiltonian formalism with a transverse lattice. As a quantitative test of this approach, we have…
So far the physics of moir\'e graphene bilayers at large, incommensurate rotation angles has been considered uninteresting. It has been held that the interlayer coupling in such structures is weak and the system can be thought of as a pair…
A computational scheme for the investigation of complex materials with strongly interacting electrons is formulated which is able to treat atomic displacements, and hence structural relaxation, caused by electronic correlations. It combines…
We present general design principles for engineering and discovering periodic systems with flat bands. Our paradigm exploits spin-orbit assisted orbital frustration on a lattice to produce band structures that contain multiplets of narrowly…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
Layers of two-dimensional materials arranged at a twist angle with respect to each other lead to enlarged unit cells with potentially strongly altered band structures, offering a new arena for novel and engineered many-body ground states.…
An analytical theory is presented for the damping of low-frequency adsorbate vibrations via resonant coupling to the substrate phonons. The system is treated classically, with the substrate modeled as a semi-infinite elastic continuum and…
Quantum many-body systems are expected to relax to a thermal state over time, with some exceptions such as systems with atypical eigenstates. In this study, we investigate the effect of the existence of spatially localized eigenstates on…
The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in…
Interactions between stacked two-dimensional (2D) atomic crystals can radically change their properties, leading to essentially new materials in terms of the electronic structure. Here we show that monolayers placed on an atomically flat…
An FFT framework which preserves a good numerical performance in the case of domains with large regions of empty space is proposed and analyzed for its application to lattice based materials. Two spectral solvers specially suited to resolve…
We perform extensive molecular dynamics simulations of dense liquids composed of bidisperse dimer- and ellipse-shaped particles in 2D that interact via repulsive contact forces. We measure the structural relaxation times obtained from the…
The relaxation in complex systems is in general nonexponential. After an initial rapid decay the system relax slowly following a long time tail. In the present paper a sandpile modelation of the relaxation in complex systems is analysed.…
Patterning graphene with a spatially-periodic potential provides a powerful means to modify its electronic properties. Dramatic effects have been demonstrated in twisted bilayers where coupling to the resulting moir\'e-superlattice yields…
A detailed account of the implementation of equations of the Relativistic Density Functional Theory (RDFT) using basis sets of APW/LAPW type with flexible extensions provided by local orbitals is given. Earlier discoveries of the importance…
Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…
A periodic spatial modulation, as created by a moir\'e pattern, has been extensively studied with the view to engineer and tune the properties of graphene. Graphene encapsulated by hexagonal boron nitride (hBN) when slightly misaligned with…