Related papers: Self-Consistent and Environment-Dependent Hamilton…
Objects are composed of a set of geometrically organized parts. We introduce an unsupervised capsule autoencoder (SCAE), which explicitly uses geometric relationships between parts to reason about objects. Since these relationships do not…
We present the results of the application of a nuclear potential consisting of two- and three-nucleon contact interactions in nuclear structure investigations. The nuclear Hamiltonian has been derived for a very low-energy regime within the…
We present new atomistic models of amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) surfaces. The a-Si model included 4096 atoms and was obtained using local orbital density functional theory. By analyzing a slab model…
We investigate the possibility of using a transcorrelated Hamiltonian to describe electron correlation. Amethod to obtain transcorrelatedwavefunctionswas developed based on the mathematical framework of the bi-variational principle. This…
Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…
We present an efficient and accurate method for calculating electronic structure and related properties of random alloys with a proper treatment of local environment effects. The method is a generalization of the locally self-consistent…
Complex and correlated quantum systems with promise for new functionality often involve entwined electronic degrees of freedom. In such materials, highly unusual properties emerge and could be the result of electron localization. Here, a…
Given the effectiveness of semiconductor devices for classical computation one is naturally led to consider semiconductor systems for solid state quantum information processing. Semiconductors are particularly suitable where local control…
Silicene, a two-dimensional (2D) allotrope of silicon, has attracted significant interest for its electronic and mechanical properties, alongside its compatibility with various substrates. In this study, we investigate the structural and…
We investigate the band structure and topological phases of silicene embedded on halogenated Si(111) surface, by virtue of density functional theory and tight-binding calculations.Our results show that the Dirac character of low energy…
Sr$_{2}$IrO$_{4}$ has often been described via a simple, one-band pseudo-spin 1/2 model, subject to electron-electron interactions, on a square lattice, fostering analogies with cuprate superconductors, believed to be well described by a…
Combining galaxy clustering information from regions of different environmental densities can help break cosmological parameter degeneracies and access non-Gaussian information from the density field that is not readily captured by the…
We develop a class of C1-continuous time integration methods that are applicable to conservative problems in elastodynamics. These methods are based on Hamilton's law of varying action. From the action of the continuous system we derive a…
Many promising quantum applications depend on the efficient quantum simulation of an exponentially large sparse Hamiltonian, a task known as sparse Hamiltonian simulation, which is fundamentally important in quantum computation. Although…
Near-integrability is usually associated with smooth small perturbations of smooth integrable systems. Studying integrable mechanical Hamiltonian flows with impacts that respect the symmetries of the integrable structure provides an…
We provide new constructions of unitary $t$-designs for general $t$ on one qudit and $N$ qubits, and propose a design Hamiltonian, a random Hamiltonian of which dynamics always forms a unitary design after a threshold time, as a basic…
Recently, there has been growing interest in simulating time-dependent Hamiltonians using quantum algorithms, driven by diverse applications, such as quantum adiabatic computing. While techniques for simulating time-independent Hamiltonian…
In this paper we give the full microscopic derivation of the model Hamiltonian for the three dimensional topological insulators in the $Bi_2Se_3$ family of materials ($Bi_2Se_3$, $Bi_2Te_3$ and $Sb_2Te_3$). We first give a physical picture…
We demonstrate how electric fields with arbitrary time profile can be used to control the time-dependent parameters of spin and orbital exchange Hamiltonians. Analytic expressions for the exchange constants are derived from a time-dependent…
We describe a version of an algorithm for evolving self-gravitating collections of particles that should be nearly ideal for parallel architectures. Our method is derived from the ``self-consistent field'' (SCF) approach suggested…