相关论文: Implementation of Generalized Bloch Theorem Using …
The metal atoms, the alkali ones excepted, might provide the multiple outermost orbitals for the multi-orbital hybridizations with the out-of-plane $\pi$ bondings on the honeycomb lattice. This will dominate the fundamental properties of…
The Fr\"ohlich polaron model describes a ubiquitous class of problems concerned with understanding properties of a single mobile particle interacting with a bosonic reservoir. Originally introduced in the context of electrons interacting…
We present a systematic methodology for the reformulation of a broad class of three-dimensional (3D) piezoelectric problems into a two-dimensional (2D) mathematical form. The sole underlying hypothesis is that the system geometry and…
Ultranarrow-linewidth atoms coupled to a lossy optical cavity mode synchronize, i.e. develop correlations, and exhibit steady-state superradiance when continuously repumped. This type of system displays rich collective physics and promises…
We describe the implementation details of periodic local coupled-cluster theory with single and double excitations (CCSD) and perturbative triple excitations [CCSD(T)] using local natural orbitals (LNOs) and $k$-point symmetry. We discuss…
Gauge field theories play a central role in modern physics and are at the heart of the Standard Model of elementary particles and interactions. Despite significant progress in applying classical computational techniques to simulate gauge…
A procedure to obtain single-electron wavefunctions within the tight-binding formalism is proposed. It is based on linear combinations of Slater-type orbitals whose screening coefficients are extracted from the optical matrix elements of…
The paper discusses the influence of the external in-plane electric and magnetic field on the ground state spin phase diagram of selected monolayer graphene nanostructures. The calculations are performed for triangular graphene nanoflakes…
We present a general fixed point theorem which can be seen as the quintessence of the principles of proof for Banach's Fixed Point Theorem, ultrametric and certain topological fixed point theorems. It works in a minimal setting, not…
The on-surface synthesis of nano-graphenes has led the charge in prototyping structures with perspectives beyond silicon-based technology. Following reports of open-shell systems in graphene-nanoribbons (GNR), a flurry of research…
Bloch oscillations (BOs), i.e. the oscillatory motion of a quantum particle in a periodic potential, are one of the most striking effects of coherent quantum transport in the matter. In the semiclassical picture, it is well known that BOs…
Obtaining reliable estimates of the statistical properties of complex macromolecules by computer simulation is a task that requires high computational effort as well as the development of highly efficient simulation algorithms. We present…
We present a first-principles method based on density functional theory and many-body perturbation theory for computing spin excitations in magnetic systems with noncollinear spin textures. Traditionally, the study of magnetic excitations…
In this work, we extend and apply effective field theory techniques to systematically understand a subset of lattice artifacts which pollute the lattice correlation functions for a few processes of physical interest. Where possible, we…
We develop a general operator algebraic method which focuses on projective representations of symmetry group for proving Lieb-Schultz-Mattis type theorems, i.e., no-go theorems that rule out the existence of a unique gapped ground state…
The dynamics of plasma can be formulated as a subalgebra of the Poisson manifold of the Clebsch fields. In this work, we extend this formulation to a Lorentz covariant form. We show that the generalized enstrophy, which means the "charge"…
Owing to the trade-off between the accuracy and efficiency, machine-learning-potentials (MLPs) have been widely applied in the battery materials science, enabling atomic-level dynamics description for various critical processes. However,…
We propose a non-collinear spin-constrained method that generates training data for deep-learning-based magnetic model, which provides a powerful tool for studying complex magnetic phenomena that requires large-scale simulations at the…
In the present paper, a novel result for inferring uniform global, not semi-global, exponential stability in the sense of Lyapunov with respect to input-affine systems from global uniform exponential stability properties with respect to…
We formulate and implement Helical DFT -- a self-consistent first principles simulation method for nanostructures with helical symmetries. Such materials are well represented in all of nanotechnology, chemistry and biology, and are expected…