Related papers: Hamiltonian transformation for accurate and effici…
With its monoelemental composition, various crystalline forms and an inherently strong spin-orbit coupling, bismuth has been regarded as an ideal prototype material to expand our understanding of topological electronic structures. In…
Complex molecules and mesoscopic structures are naturally described by general networks of elementary building blocks and tight-binding is one of the simplest quantum model suitable for studying the physical properties arising from the…
The interlayer hybridization (IH) of van der Waals (vdW) materials is thought to be mostly associated with the unignorable interlayer overlaps of wavefunctions ($t$) in real space. Here, we develop a more fundamental understanding of IH by…
Accurate prediction of fundamental band gaps of crystalline solid state systems entirely within density functional theory is a long standing challenge. Here, we present a simple and inexpensive method that achieves this by means of…
Interpolatory necessary optimality conditions for $\mathcal{H}_2$-optimal reduced-order modeling of unstructured linear time-invariant (LTI) systems are well-known. Based on previous work on $\mathcal{L}_2$-optimal reduced-order modeling of…
Hamiltonian splitting methods are an established technique to derive stable and accurate integration schemes in molecular dynamics, in which additional accuracy can be gained using force gradients. For rigid bodies, a tradition exists in…
We study the interplay between electronic interactions and quasiperiodicity in a one-dimensional narrow-band system, focusing on ground-state and low-energy excitation properties. Using band projection as low-energy effective approach, we…
The problem of construction of the Wannier functions (WFs) in a restricted Hilbert space of eigenstates of the one-electron Hamiltonian $\hat{H}$ (forming the so-called low-energy part of the spectrum) can be formulated in several different…
Direct transport processes play an important role in wireless communications where an ideal setup uses microwave fields to establish reliable communication channels between transmitter and receiver. But it is inherent to the problem that…
We present a proposal for the realization of entanglement Hamiltonians in one-dimensional critical spin systems with strongly interacting cold atoms. Our approach is based on the notion that the entanglement spectrum of such systems can be…
Quantum algorithms for electronic-structure simulations are actively being developed, yet many hybrid quantum-classical approaches are bottlenecked by the measurement overhead associated with large molecular Hamiltonians. Here we introduce…
Emission of high-order harmonics from solids provides a new avenue in attosecond science. On one hand, it allows to investigate fundamental processes of the non-linear response of electrons driven by a strong laser pulse in a periodic…
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…
A novel efficient method to calculate the scattering matrix (SM) of arbitrary tight-binding Hamiltonians is proposed, including cases with multiterminal structures. In particular, the SM of two kind of fundamental structures are given,…
The title material has a quasi-one-dimensional electronic structure and is of considerable interest because it has a metallic phase with properties different from a simple Fermi liquid, a poorly understood "insulating" phase, and a…
Recently, some of the authors introduced the use of the Householder transformation as a simple and intuitive method for the embedding of local molecular fragments (see Sekaran et. al., Phys. Rev. B 104, 035121 (2021), and Sekaran et. al.,…
Artificially constructed van der Waals heterostructures (vdWHs) provide an ideal platform for realizing emerging quantum phenomena in condensed matter physics. Two methods for building vdWHs have been developed: stacking two-dimensional…
Maximally-localized Wannier functions (MLWFs) are a powerful and broadly used tool to characterize the electronic structure of materials, from chemical bonding to dielectric response to topological properties. Most generally, one can…
Quantum computing is emerging as a new computational paradigm with the potential to transform several research fields, including quantum chemistry. However, current hardware limitations (including limited coherence times, gate infidelities,…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…