Related papers: General Electronic Structure Calculation Method fo…
We study the electronic properties of a twisted trilayer graphene, where two of the layers have Bernal stacking and the third one has a relative rotation with respect to the AB-stacked layers. Near the Dirac point, the AB-twisted trilayer…
Closed-form expressions for all matrix elements required for variational calculation of the electronic structure of periodic solids have been derived using a basis of explicitly correlated Gaussians (ECGs). Periodic basis functions are…
We review our recently developed methods for large-scale electronic structure calculations, both in one-electron theory and many-electron theory. The method are based on the density matrix representation, together with the Wannier state…
Encoding the electronic structure of molecules using 2-electron reduced density matrices (2RDMs) as opposed to many-body wave functions has been a decades-long quest as the 2RDM contains sufficient information to compute the exact molecular…
We review several techniques that twist an algebra's multiplicative structure. We first consider twists by an automorphism, also known as Zhang twists, and we relate them to 2-cocycle twists of certain bialgebras. We then outline the…
Lattice relaxation profoundly reshapes electronic structures in twisted materials. Prevailing treatments, however, typically rely on large-scale density functional theory (DFT), which is computationally costly and mechanistically opaque.…
In this article we develop a duality principle and concerning computational method for a structural optimization problem in elasticity. We consider the problem of finding the optimal topology for an elastic solid which minimizes its…
We analyze the electronic structure of atoms in the first, second and third periods using the electronic kinetic energy density and stress tensor density, which are local quantities motivated by quantum field theoretic consideration,…
Elastic geodesic grids (EGG) are lightweight structures that can be easily deployed to approximate designer provided free-form surfaces. In the initial configuration the grids are perfectly flat, during deployment, though, curvature is…
The present work provides a profound analytical and numerical analysis of the material properties of SFRC on the mesoscale as well as the resulting correlation structure taking into account the probabilistic characteristics of the fiber…
Numerical methods for modeling thin-film magnetization are primarily focused on computing the current density distribution. The highly nonlinear current-voltage characteristic of type-II superconductors significantly complicates the…
The electronic band structure of crystals is generally influenced by the periodic arrangement of their constituent atoms. Specifically, the emerging two-dimensional (2D) layered structures have shown different band structures with respect…
Twisted bilayers of two-dimensional materials have emerged as a highly tunable platform for studying broken symmetry phases. While most interest has been focused on emergent states in systems whose constituent monolayers do not feature…
Electronic structure calculations for solids based on many-electron wavefunctions have been hampered by the argument that for large electron numbers wavefunctions are not a legitimate scientific concept, because they face an exponential…
The complexity of condensed matter arises from emergent behaviors that cannot be understood by analyzing individual constituents in isolation. While traditional condensed-matter approaches-developed primarily for ideal crystalline…
A computationally efficient workflow for obtaining the low-energy symmetric tight-binding Hamiltonians for twisted multilayer systems is presented in this work. We apply this scheme to twisted bilayer graphene at the first magic angle. As…
Most of the works devoted so far to the electronic band structure of multiwall nanotubes have been restricted to the case where the individual layers have the same helicity. By comparison, much less is known on the electronic properties of…
We present a simple yet effective method for structure prediction of two-dimensional structures. The method is based on a combination of neural networks and evolutionary techniques. It allows finding pristine 2D structures as well as…
The electronic band structure and elastic properties of the Cd${}_{16}$Se${}_{15}$Te solid state solution in the framework of the density functional theory calculations are investigated. The structure of the sample is constructed on the…
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling…