Related papers: Efficient Algorithm for Asymptotics-Based Configur…
Characterizing crystal structures and interfaces down to the atomic level is an important step for designing advanced materials. Modern electron microscopy routinely achieves atomic resolution and is capable to resolve complex arrangements…
Recently, synthetic spin-orbit coupling has been introduced into cold-atom systems for more flexible control of the Hamiltonian, which was further made time-varying through two-photon detuning to achieve dynamic control of the cold-atom…
We present optimized tight-binding models with atomic orbitals to improve \textit{ab initio} tight-binding models constructed by truncating full density functional theory (DFT) Hamiltonian based on localized orbitals. Retaining qualitative…
Strongly interacting fermions underpin some of the most challenging problems in condensed matter physics, such as high-temperature superconductivity. The low-energy states of these systems encode their essential microscopic properties, yet…
Strongly correlated systems containing d/f-electrons present a challenge to conventional density functional theory (DFT), such as the widely used local density approximation (LDA) or generalized gradient approximation (GGA). In this work,…
The numerical simulation of electromagnetic transients in fusion devices is essential for analyzing plasma stability and disruptive events. However, it remains computationally demanding due to the large-scale dense systems arising from…
Quantum-selected configuration interaction (QSCI) utilizes an input quantum state on a quantum device to select important bases (electron configurations in quantum chemistry) that define a subspace in which to diagonalize a target…
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…
In this paper, we propose the Coupled Axial and Transverse currents (I) (CATI) method, as an efficient and accurate finite element approach for modelling the electric and magnetic behavior of periodic composite superconducting conductors.…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…
Selected configuration interaction (SCI) methods, when complemented with a second-order perturbative correction, provide near full configuration interaction (FCI) quality energies with only a small fraction of the Slater determinants of the…
Spin models are the prime example of simplified manybody Hamiltonians used to model complex, real-world strongly correlated materials. However, despite their simplified character, their dynamics often cannot be simulated exactly on…
A broad spectrum of physical systems in condensed-matter and high-energy physics, vibrational spectroscopy, and circuit and cavity QED necessitates the incorporation of bosonic degrees of freedom, such as phonons, photons, and gluons, into…
In this work, we develop a mathematical framework for a Selected Configuration Interaction (SCI) algorithm within a bi-orthogonal basis for transcorrelated (TC) calculations. The bi-orthogonal basis used here serves as the equivalent of the…
We address the problem of exact and approximate transformation of quantum dichotomies in the asymptotic regime, i.e., the existence of a quantum channel $\mathcal E$ mapping $\rho_1^{\otimes n}$ into $\rho_2^{\otimes R_nn}$ with an error…
High-order topological insulators (HOTIs), as generalized from topological crystalline insulators (TCIs), are characterized with lower-dimensional metallic boundary states protected by spatial symmetries of a crystal, whose theoretical…
Present atomic theory provides accurate and reliable results for atoms with a small number of valence electrons. However, most current methods of calculations fail when the number of valence electrons exceeds four or five. This means that…
Intramolecular symmetry-adapted perturbation theory (ISAPT) is a method to compute and decompose the noncovalent interaction energy between two molecular fragments A and B connected via a linker C. The existing ISAPT algorithm displays…
This paper presents a novel approach utilizing a scalable neural decoder application-specific integrated circuit (ASIC) based on metal oxide memristors in a 180nm CMOS technology. The ASIC architecture employs in-memory computing with…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…