Related papers: Periodic Bootstrap Embedding
The impact of interparticle correlations on the behavior of Bose-Einstein Condensates (BECs) is discussed using two approaches. In the first approach, the wavefunction of a BEC is encoded in the $N$-particle sector of an extended "catalytic…
The Hubbard model, which augments independent-electron band theory with a single parameter to describe electron-electron correlations, is widely regarded to be the `standard model' of condensed matter physics. The model has been remarkably…
Hybrid quantum mechanics / molecular mechanics (QM/MM) models successfully describe the properties of biological macromolecules. However, most QM/MM methodologies are constrained to unrealistic gas phase models, thus limiting their…
The Bethe-Salpeter equation (BSE) is currently the state of the art in the description of neutral electron excitations in both solids and large finite systems. It is capable of accurately treating charge-transfer excitations that present…
Damping of structures and systems is often dominated by frictional dissipation in connections, the prediction of which remains a longstanding scientific challenge. Previous studies have shown that the actual topography of contact interfaces…
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…
Finding a method to combine the numerical bootstrap with the analytic lightcone bootstrap is an important goal to advance the conformal bootstrap program. We propose a hybrid bootstrap method to do just that. The numerical and analytic…
In this paper, we apply the range-separated (RS) tensor format [6] for the construction of new regularization scheme for the Poisson-Boltzmann equation (PBE) describing the electrostatic potential in biomolecules. In our approach, we use…
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom. We demonstrate its potential by…
Given a partition of a large system into an active quantum mechanical (QM) region and its environment, we present a simple way of embedding the QM region into an effective electrostatic potential representing the environment. This potential…
We present a novel technique by which highly-segmented electrostatic configurations can be solved. The Robin Hood method is a matrix-inversion algorithm optimized for solving high density boundary element method (BEM) problems. We…
Extracting the Hamiltonian of interacting quantum-information processing systems is a keystone problem in the realization of complex phenomena and large-scale quantum computers. The remarkable growth of the field increasingly requires…
Binary embedding of high-dimensional data requires long codes to preserve the discriminative power of the input space. Traditional binary coding methods often suffer from very high computation and storage costs in such a scenario. To…
We test the bootstrap approach for determining the spectrum of one dimensional Hamiltonians. In this paper we focus on problems that have a two parameter search space in the bootstrap approach: the double well and a periodic potential…
The idea of using fragment embedding to circumvent the high computational scaling of accurate electronic structure methods while retaining high accuracy has been a long-standing goal for quantum chemists. Traditional fragment embedding…
This chapter presents an overview of the properties of a Bose-Einstein condensate (BEC) trapped in a periodic potential. This system has attracted a wide interest in the last years, and a few excellent reviews of the field have already…
The aim of the present letter is to find the holographic entanglement entropy (HEE) in 2D holographic superconductors (HSC). Indeed, it is possible to compute the exact form of this entropy due to an advantage of approximate solutions…
The boundary element method (BEM) enables solving three-dimensional electromagnetic problems using a two-dimensional surface mesh, making it appealing for applications ranging from electrical interconnect analysis to the design of…
By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem DFT has recently emerged as a powerful tool for reducing the computational scaling of Kohn--Sham DFT. To date,…
Accurate wave-function descriptions of pristine and defected solids remain challenging due to the simultaneous presence of finite-size, basis-set, and correlation errors. While embedding techniques alleviate finite-size effects and…