相关论文: A Multi-Center Quadrature Scheme for the Molecular…
We present an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range contributions involving compact densities are evaluated in…
Digital holographic microscopy is a fast three-dimensional (3D) imaging tool with many applications in soft matter physics. Recent studies have shown that electromagnetic scattering solutions can be fit to digital holograms to obtain the 3D…
A state-of-the-art method that combines a quantum computational algorithm and machine learning, so-called quantum machine learning, can be a powerful approach for solving quantum many-body problems. However, the research scope in the field…
We describe a parametric frequency conversion scheme for trapped charged particles which enables a coherent interface between atomic and solid-state quantum systems. The scheme uses geometric non-linearities of the potential of a coupling…
The Particle-In-Cell (PIC) method is widely used in relativistic particle beam and laser plasma modeling. However, the PIC method exhibits numerical instabilities that can render unphysical simulation results or even destroy the simulation.…
A series of third- and fifth-order hybrid compact least-squares central weighted essentially non-oscillatory schemes are proposed and applied to curvilinear structured grids for the finite volume method. In smooth regions, compact…
Measurements of nuclear $\beta$-decay are commonly used to extract elements of the quark-mixing Cabibbo-Kobayashi-Maskawa (CKM) matrix. The precision of these measurements is currently limited by theoretical uncertainties in electroweak…
A universal quantum computer can simulate diverse quantum systems, with electronic structure for chemistry offering challenging problems for practical use cases around the hundred-qubit mark. While current quantum processors have reached…
Accurate calculations of molecular crystals are crucial for drug design and crystal engineering. However, periodic high-level density functional calculations using hybrid functionals are often prohibitively expensive for relevant systems.…
Current implementations of the Variational Quantum Eigensolver (VQE) technique for solving the electronic structure problem involve splitting the system qubit Hamiltonian into parts whose elements commute within their single qubit…
Metasurfaces with bound states in the continuum (BICs) have proven to be a powerful platform for drastically enhancing light-matter interactions, improving biosensing, and precisely manipulating near- and far-fields. However, engineering…
Current quantum computers are limited in the number of qubits and coherence time, constraining the algorithms executable with sufficient fidelity. The variational quantum eigensolver (VQE) is an algorithm to find an approximate ground state…
One of the primary challenges prohibiting demonstrations of practical quantum advantages for near-term devices amounts to excessive measurement overheads for estimating relevant physical quantities such as ground state energies. However,…
We present high-precision quantum computing simulations of three-body atoms (He, H$^-$) and molecules (H$_2^+$, HD$^+$), the latter being studied beyond the Born-Oppenheimer approximation. The Non-Iterative Disentangled Unitary Coupled…
This work presents spectral, mesh-free, Green's theorem-based numerical quadrature schemes for integrating functions over planar regions bounded by rational parametric curves. Our algorithm proceeds in two steps: (1) We first find…
We develop a methodology for calculating, analyzing and visualizing nuclear magnetic shielding densities, which are calculated from the current density via the Biot-Savart relation. Atomic contributions to nuclear magnetic shielding…
Precise calculations of core properties in heavy-atom systems which are described by the operators heavily concentrated in atomic cores, like to hyperfine structure and P,T-parity nonconservation effects, usually require accounting for…
This work concerns the numerical solution of a coupled system of self-consistent reaction-drift-diffusion-Poisson equations that describes the macroscopic dynamics of charge transport in photoelectrochemical (PEC) solar cells with reactive…
In this paper, we propose measurement-based quantum computation (MBQC) using two-component Bose-Einstein condensates (BECs). Graph states are naturally introduced by analogy with the qubit case. An arbitrary state of one logical qubit can…
Quantum machine learning (QML) has great potential for the analysis of chemical datasets. However, conventional quantum data-encoding schemes, such as fingerprint encoding, are generally unfeasible for the accurate representation of…