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We develop an approach to construct local bulk operators in a CFT to order $1/N^2$. Since 4-point functions are not fixed by conformal invariance we use the OPE to categorize possible forms for a bulk operator. Using previous results on…
We study the existence of patterns (nontrivial, stationary solutions) for one-dimensional Swift-Hohenberg Equation in a directional quenching scenario, that is, on $x\leq 0$ the energy potential associated to the equation is bistable,…
The lack of reliable atomic data can be a severe limitation in astrophysical modelling, in particular of events such as kilonovae that require information on all neutron-capture elements across a wide range of ionization stages. Notably,…
We present a combination of the bi-orthogonal orbital optimisation framework with the recently introduced xTC version of transcorrelation. This allows us to implement non-iterative perturbation based methods on top of the transcorrelated…
Rotary positional embedding has become the state-of-the-art approach to encode position information in transformer-based models. While it is often succinctly expressed in complex linear algebra, we note that the actual implementation of…
The simulation of intrinsic contributions to molecular properties holds the potential to allow for chemistry to be directly inferred from changes to electronic structures at the atomic level. In the present study, we demonstrate how such…
We show, through analytical theory and rigorous numerical calculations, that optical binding can organize a collection of particles into stable one-dimensional lattice. This lattice, as well as other optically-bound structures, are shown to…
The ability of robots to estimate their location is crucial for a wide variety of autonomous operations. In settings where GPS is unavailable, measurements of transmissions from fixed beacons provide an effective means of estimating a…
The recently developed selected columns of the density matrix (SCDM) method [J. Chem. Theory Comput. 11, 1463, 2015] is a simple, robust, efficient and highly parallelizable method for constructing localized orbitals from a set of…
Optimization methods have been broadly applied to two classes of objects viz. (i) modeling and description of data and (ii) the determination of the stationary points of functions. Here, a theoretical basis is developed that optimizes an…
We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on the use of Slater determinants composed…
Manipulating energy levels while controlling the electron localization is an essential step for many applications of confined systems. In this paper we demonstrate how to achieve electron localization and induce energy level oscillation in…
Reparameterization from the standard set of orbital elements to Cartesian position-velocity vectors can be computationally advantageous for orbit inference problems, particularly when orbital elements are weakly constrained. Here we present…
We apply the Proper Orthogonal Decomposition (POD) method for the efficient simulation of several scenarios undergone by Micro-Electro-Mechanical-Systems, involving nonlinearites of geometric and electrostatic nature. The former type of…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformations, ranging from electronic excitations, to open-shell…
Recently, an approximate theoretical framework was introduced, called local reduced density matrix functional theory (local-RDMFT), where functionals of the one-body reduced density matrix (1-RDM) are minimized under the additional…
We have developed a reduced-cost non-Dyson third-order algebraic diagrammatic construction theory for the electron-attachment problem based on state-specific frozen natural orbitals. Density fitting and truncated natural auxiliary functions…
Ordinal Embedding places n objects into R^d based on comparisons such as "a is closer to b than c." Current optimization-based approaches suffer from scalability problems and an abundance of low quality local optima. We instead consider a…
Molecule-optimized basis sets, based on approximate natural orbitals, are developed for accelerating the convergence of quantum calculations with strongly correlated (multi-referenced) electrons. We use a low-cost approximate solution of…