Related papers: Periodic Bootstrap Embedding
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
The modified Becke-Johnson meta-GGA potential of density functional theory has been shown to be the best exchange-correlation potential to determine band gaps of crystalline solids. However, it cannot be consistently used for the electronic…
The newly developed machine learning (ML) empirical pseudopotential (EP) method overcomes the poor transferability of the traditional EP method with the help of ML techniques while preserving its formal simplicity and computational…
A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc$-$Fe, constructed from…
Fragmentation methods such as the many-body expansion (MBE) are a common strategy to model large systems by partitioning energies into a hierarchy of decreasingly significant contributions. The number of fragments required for chemical…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
Machine-learning methods in biochemistry commonly represent molecules as graphs of pairwise intermolecular interactions for property and structure predictions. Most methods operate on a single graph, typically the minimal free energy (MFE)…
This work focuses on model preparation for electrostatic simulations of CAD designs to realize a rapid virtual prototyping concept. We present a boundary element method (BEM) allowing discontinuous fields between surfaces. The corresponding…
In this paper, we present a framework for the analytic bootstrap of three-point energy correlators, a crucial observable in $\mathcal{N}=4$ super Yang-Mills theory and quantum chromodynamics (QCD). Our approach combines spherical contour…
Electromagnetic waves interacting with three--dimensional periodic structures occur in many applications of great scientific and engineering interest. These three dimensional interactions are extremely complicated and subtle, so it is…
We present a projection-based numerical integration technique to deal with embedded interface in finite element (FE) framework. The element cut by an embedded interface is denoted as a cut cell. We recognize elemental matrices of a cut cell…
We describe how to implement the conformal bootstrap program in the context of the embedding space OPE formalism introduced in previous work. To take maximal advantage of the known properties of the scalar conformal blocks for…
We show that a rectangular collocation method, equivalent to evaluating all matrix elements with a quadrature-like scheme and using more points than basis functions, is an effective approach for solving the electronic Schr\"odinger equation…
We study the constraints of crossing symmetry and unitarity for conformal field theories in the presence of a boundary, with a focus on the Ising model in various dimensions. We show that an analytic approach to the bootstrap is feasible…
A general-purpose computational homogenization framework is proposed for the nonlinear dynamic analysis of membranes exhibiting complex microscale and/or mesoscale heterogeneity characterized by in-plane periodicity that cannot be…
We present a perturbation approach rooted in time-dependent density-functional theory to calculate electron hole (eh)-pair excitation spectra during the non-adiabatic vibrational damping of adsorbates on metal surfaces. Our analysis for the…
Partial differential equations (PDEs) are central to computational electromagnetics (CEM) and photonic design, but classical solvers face high costs for large or complex structures. Quantum Hamiltonian simulation provides a framework to…
Gausslets are one of the few basis constructions for electronic structure that combine locality, orthonormality, variable resolution, and an accurate diagonal approximation for the electron-electron interaction, but the original…
We outline the construction of compatible B-splines on 3D surfaces that satisfy the continuity requirements for electromagnetic scattering analysis with the boundary element method (method of moments). Our approach makes use of Non-Uniform…
We develop new tools for isolating CFTs using the numerical bootstrap. A "cutting surface" algorithm for scanning OPE coefficients makes it possible to find islands in high-dimensional spaces. Together with recent progress in large-scale…