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We present an all-electron, four-component relativistic implementation of electric field gradients (EFGs) at the nuclei using Gaussian-type orbitals and periodic boundary conditions. This allows us to include relativistic effects…
While crystalline two-dimensional materials have become an experimental reality during the past few years, an amorphous 2-D material has not been reported before. Here, using electron irradiation we create an sp2-hybridized one-atom-thick…
Precise algorithms capable of providing controlled solutions in the presence of strong interactions are transforming the landscape of quantum many-body physics. Particularly exciting breakthroughs are enabling the computation of non-zero…
Coherent diffractive imaging is a technique that recovers the sample image by numerically inverting its diffraction pattern. We propose a generalization of this method for the inversion of multi-wavelength data. Using this approach, we show…
The congruent transformation of the electronic Hamiltonian is developed to address the electron correlation problem in many-electron systems. The central strategy presented in this method is to perform transformation on the electronic…
We demonstrate the accuracy of ground-state energies of the transcorrelated Hamiltonian, employing sophisticated Jastrow factors obtained from variational Monte Carlo, together with the coupled cluster and distinguishable cluster methods at…
We model quasi-two-dimensional two-electron Quantum Dots in a parabolic confinement potential with rovibrational and purely vibrational effective Hamiltonian operators. These are optimized by non-linear least-square fits to the exact energy…
We develop a fast, accurate, and robust technique to model the electromagnetic response of a two-dimensional (2D) waveguide-fed metasurface aperture. The geometry under consideration consists of a parallel-plate waveguide with an array of…
A novel Gaussian-Sinc mixed basis set for the calculation of the one-electron electronic structure within a uniform magnetic field in three dimensions is presented. The one-electron system is used to demonstrate the utility of this new…
We apply the wavelet formalism of quantum field theory to investigate nonperturbative dynamics within the Hamiltonian framework. In particular, we employ Daubechies wavelets in momentum space, whose basis functions are labeled by resolution…
We propose a scheme to construct predictive models for Hamiltonian matrices in atomic orbital representation from ab initio data as a function of atomic and bond environments. The scheme goes beyond conventional tight binding descriptions…
We study a class of nonlinear PDEs that admit the same bi-Hamiltonian structure as WDVV equations: a Ferapontov-type first-order Hamiltonian operator and a homogeneous third-order Hamiltonian operator in a canonical Doyle--Potemin form,…
We present the first wavelet-based all-electron density-functional calculations to include gradient corrections and the first in a solid. Direct comparison shows this approach to be unique in providing systematic ``transparent''…
Coherent hard exclusive reactions on light nuclei provide access to their quark and gluon structure and enable three-dimensional tomography of these complex systems. We study deeply virtual Compton scattering on a helium-4 target, including…
We propose a general variational fermionic many-body wavefunction that generates an effective Hamiltonian in a quadratic form, which can then be exactly solved. The theory can be constructed within the density functional theory framework,…
Electronic transitions involving core-level orbitals offer a localized, atomic-site and element specific peek window into statistical systems such as molecular liquids. Although formally understood, the complex relation between structure…
We present a multi-scale approach to efficiently embed an ab initio correlated chemical fragment described by its energy-weighted density matrices, and entangled with a wider mean-field many-electron system. This approach, first presented…
We develop a structured theoretical framework used in our recent articles [Eur. Phys. J. B 92, 93 (2019) and Phys. Rev. B 101, 094427 (2020)] to characterize the unusual behavior of the magnetic spectrum, magnetization and magnetic…
Bernal-stacked bilayer graphene (BLG) provides an ideal basis for gate-controlled, and free of etching, electronic devices. Theoretical modeling of realistic devices is an essential part of research, however, simulations of large-scale BLG…
A new one-dimensional fermion model depending on two independent interaction parameters is formulated and solved exactly by the Bethe ansatz method. The Hamiltonian of the model contains the Hubbard interaction and correlated hopping as…