Related papers: Hybrid RHF/MP2 geometry optimizations with the Eff…
In the present paper, an integrated paradigm for topology optimization on complex surfaces with arbitrary genus is proposed. The approach is constructed based on the two-dimensional (2D) Moving Morphable Component (MMC) framework, where a…
We study the reliability of the constrained random phase approximation (cRPA) method for the calculation of low-energy effective Hamiltonians by considering multi-orbital lattice models with one strongly correlated "target" band and two…
Variational optimization of orbitals in time-independent density functional calculations of excited electronic states presents a significant challenge, as excited states typically correspond to saddle points on the electronic energy…
This paper studies energy-efficient hybrid beamforming architectures and its algorithm design in millimeter-wave communication systems, aiming to address the challenges faced by existing hybrid beamforming due to low hardware flexibility…
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…
Ground state preparation is a central application of quantum algorithms for electronic structure. We introduce the classical reservoir approach, a low cost variational ansatz tailored to near-term hardware, requiring only nearest-neighbor…
In this paper a local approximation method on the sphere is presented. As interpolation scheme we consider a partition of unity method, such as the modified spherical Shepard's method, which uses zonal basis functions (ZBFs) plus spherical…
It has recently been shown that configuration state functions (CSF) with local orbitals can provide a compact reference state for low-spin open-shell electronic structures, such as antiferromagnetic states. However, optimizing a low-spin…
We propose a new model-order reduction framework to poorly reducible problems arising from parametric partial differential equations with geometric variability. In such problems, the solution manifold exhibits a slowly decaying Kolmogorov…
In molecular mechanics, current generation potential energy functions provide a reasonably good compromise between accuracy and effectiveness. This paper firstly reviewed several most commonly used classical potential energy functions and…
We investigate fractional-charge and fractional-spin errors in range-separated density-functional theory. Specifically, we consider the range-separated hybrid (RSH) method which combines long-range Hartree-Fock (HF) exchange with a…
We have used diffraction gratings to simplify the fabrication, and dramatically increase the atomic collection efficiency, of magneto-optical traps using micro-fabricated optics. The atom number enhancement was mainly due to the increased…
We describe a new variational lower-bound on the minimum energy configuration of a planar binary Markov Random Field (MRF). Our method is based on adding auxiliary nodes to every face of a planar embedding of the graph in order to capture…
In this communication, we represent a self-consistent systematic optimization procedure for the development of optimally tuned (OT) range-separated hybrid (RSH) functionals from \emph{first principles}. This is an offshoot of our recent…
A two-parameter extension of the density-scaled double hybrid approach of Sharkas et al. [J. Chem. Phys. 134, 064113 (2011)] is presented. It is based on the explicit treatment of a fraction of multideterminantal exact exchange. The…
We develop a new optimisation technique that combines multiresolution subdivision surfaces for boundary description with immersed finite elements for the discretisation of the primal and adjoint problems of optimisation. Similar to wavelets…
The nondegenerate two-orbital Hubbard model is studied within the dynamic mean-field theory to reveal the influence of two important factors, i.e. crystal field splitting and interorbital hopping, on orbital selective Mott transition (OSMT)…
A shortcut-to-adiabaticity is compared with a numerically optimized protocol for implementing a high-fidelity quantum gate on Rydberg atoms. The counterdiabatic method offers an analytical framework for accelerating high-fidelity gates by…
Geometry optimization is efficient using generalized Gaunt coefficients, which significantly limit the amount of cross differentiation for multi-center integrals of high-angular-momentum solid-harmonic basis sets. We parameterize the fully…
This article presents a new and efficient alternative to well established algorithms for molecular geometry optimization. The new approach exploits the approximate decoupling of molecular energetics in a curvilinear internal coordinate…