Related papers: Periodic Bootstrap Embedding
We present a high-order boundary integral equation (BIE) method for the frequency-domain acoustic scattering of a point source by a singly-periodic, infinite, corrugated boundary. We apply it to the accurate numerical study of acoustic…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
We show that for a particular model, the quantum mechanical bootstrap is capable of finding exact results. We consider a solvable system with Hamiltonian $H=SZ(1-Z)S$, where $Z$ and $S$ satisfy canonical commutation relations. While this…
The nonrelativistic many-electron system in the forward, exchange and BCS approximation is considered. In this approximation, which is still quartic in the annihilation and creation operators, the model is explicitly solvable for arbitrary…
Fully Homomorphic Encryption (FHE) provides a powerful paradigm for secure computation, but its practical adoption is severely hindered by the prohibitive computational cost of its bootstrapping procedure. The complexity of all current…
We calculate the band gaps of 12 inorganic semiconductors and insulators composed of atoms from the first three rows of the periodic table using periodic equation-of-motion coupled-cluster theory with single and double excitations…
The surface Boundary Element Method (BEM) is one of the most commonly employed formulations to solve the forward problem in electroencephalography, but the applicability of its classical incarnations is lamentably limited to piece-wise…
In this paper, we study a system of bosons trapped in a confining potential, interacting with a quantized field of coherent photons in the mean field description of non-relativistic Quantum Electrodynamics (QED) obtained by [N. Leopold and…
Constant potential methods (CPM) enable computationally efficient simulations of the solid-liquid interface at conducting electrodes in molecular dynamics (MD). They have been successfully used, for example, to realistically model the…
This paper presents a re-formulation of the boundary integral method (BIM) for the Debye-Huckel model of molecular and colloidal electrostatics that removes the mathematical singularities that have been accepted as an intrinsic part of the…
We consider the edge reconstruction of electrons in a two dimensional harmonic trap under a strong magnetic field. In this system the edge reconstruction occurs as a result of competition between electron-electron interaction and confining…
The Bethe-Salpeter equation (BSE) formalism is steadily asserting itself as a new efficient and accurate tool in the ensemble of computational methods available to chemists in order to predict optical excitations in molecular systems. In…
The electronic structure of the rational approximants 1/1 Cd6Yb and 1/1 Cd6Ca to the stable icosahedral CdYb and CdCa quasicrystals is studied by the full-potential linear augmented plane wave method. A comparison is made between several…
We report the first implementation of the frequency-dependent electric dipole-electric dipole polarizability for 1D periodic systems computed with the coupled cluster with single and double excitations (CCSD) method with periodic boundary…
In this systematic density functional theory study, we compare a standard gradient corrected functional (PBE) with a long-range hybrid functional (HSE06), with and without correction for the dispersion forces, relatively to their ability to…
Correlated systems represent a class of materials that are difficult to describe through traditional electronic structure methods. The computational demand to simulate the structural dynamics of such systems, with correlation effects…
Excitons, namely neutral excitations in a system of electrons arising from the electron-hole interaction, are often essential to explain optical measurements in materials. They are governed by the Bethe-Salpeter equation, which can be cast…
The Bethe-Salpeter equation for the electron-hole correlation function is the state-of-the-art formalism for optical and core spectroscopy in condensed matter. Solutions of this equation yield the full dielectric response, including both…
We show that a phase space electronic Hamiltonian $\hat{H}_{PS}(\mathbf{X},\mathbf{P})$, parameterized by both nuclear position $\mathbf{X}$ and momentum $\mathbf{P}$, can recover not just experimental vibrational circular dichroism (VCD)…
In the realm of contemporary physics, the bootstrap method is typically associated with an optimization-based approach to problem-solving. This method leverages our understanding of a specific physical problem, which is used as the…