Related papers: Localized orbitals for optimal decomposition of mo…
Atomic orbitals underpin our understanding of electronic structure, providing intuitive descriptions of bonding, charge transfer, magnetism, and correlation effects. Despite their utility, an atomic basis that is adaptable, strictly…
Quantum phase estimation (QPE) is a promising quantum algorithm for obtaining molecular ground-state energies with chemical accuracy. However, its computational cost, dominated by the Hamiltonian 1-norm $\lambda$ and the cost of the block…
A conceptually appealing and computationally economical course-grained molecular-orbital (MO) theory for extended quasi-linear molecular heterostructures is presented. The formalism, which is based on a straightforward adaptation, by…
Lattice models are crucial for studying thermodynamic properties in many physical, biological and chemical systems. We investigate Lattice Restricted Primitive Model (LRPM) of electrolytes with different discretization parameters in order…
Atom loss is a major error source in neutral-atom quantum computers, accounting for over 40% of the total physical errors in recent experiments. Its nonlinear and correlated nature poses significant challenges: current syndrome extraction…
We develop a technique for generating a set of optimized local basis functions to solve models in the Kohn-Sham density functional theory for both insulating and metallic systems. The optimized local basis functions are obtained by solving…
Finite element based simulation of phenomena governed by partial differential equations is a standard tool in many engineering workflows today. However, the simulation of complex geometries is computationally expensive. Many engineering…
Simulating large quantum circuits on hardware with limited qubit counts is often attempted through methods like circuit knitting, which typically incur sample costs that grow exponentially with the number of connections cut. In this work,…
Phoretic colloids self-propel thanks to surface flows generated in response to surface gradients (thermal, electrical, or chemical), that are self-induced and/or generated by other particles. Here we present a scalable and versatile…
This paper shows how data-driven machine learning approaches can improve growth control, reproducibility, and physical insight in the pulsed laser deposition (PLD) growth of correlated oxides. Despite well-known relationships between growth…
The shapelets method for image analysis is based upon the decomposition of localised objects into a series of orthogonal components with convenient mathematical properties. We extend the "Cartesian shapelet" formalism from earlier work, and…
Accurate local Kohn-Sham potentials have been constructed for the ground $1s^2 ^1S$ state and, in particular, for the lowest triplet $1s2s ^{3}S$ state of the helium atom, using electron densities from many-body calculations and the…
Since the seminal work of Marzari and Vanderbilt, maximally localized Wannier functions have become widely used as a real-space representation of the electronic structure of periodic materials. In this paper we introduce selectively…
In this work it is shown that locally repairable codes (LRCs) can be list-decoded efficiently beyond the Johnson radius for a large range of parameters by utilizing the local error-correction capabilities. The corresponding decoding radius…
A computation method of algebraic local cohomology with parameters, associated with zero-dimensional ideal with parameter, is introduced. This computation method gives us in particular a decomposition of the parameter space depending on the…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
Many areas of chemistry are devoted to the challenge of understanding, predicting, and controlling the behavior of strongly localized electrons. Examples include molecular magnetism and luminescence, color centers in crystals,…
The inverse problem of 'eigenstates-to-Hamiltonian' is considered for an open chain of $N$ quantum spins in the context of Many-Body-Localization. We first construct the simplest basis of the Hilbert space made of $2^N$ orthonormal…
In (M Hodapp and A Shapeev 2020 Mach. Learn.: Sci. Technol. 1 045005), we have proposed an algorithm that fully automatically trains machine-learning interatomic potentials (MLIPs) during large-scale simulations, and successfully applied it…
We investigate the localization properties of gapped periodic quantum systems, modeled by a periodic or covariant family of projectors, as e.g. the orthogonal projectors on the occupied orbitals at fixed crystal momentum for a gas of…