相关论文: A Multi-Center Quadrature Scheme for the Molecular…
Preparation of molecular quantum gas promises novel applications including quantum control of chemical reactions, precision measurements, quantum simulation and quantum information processing. Experimental preparation of colder and denser…
Simulating quantum circuits (QC) on high-performance computing (HPC) systems has become an essential method to benchmark algorithms and probe the potential of large-scale quantum computation despite the limitations of current quantum…
The analysis of fields in periodic dielectric structures arise in numerous applications of recent interest, ranging from photonic bandgap (PBG) structures and plasmonically active nanostructures to metamaterials. To achieve an accurate…
Understanding the applicability and limitations of electronic-structure methods needs careful and efficient comparison with accurate reference data. Knowledge of the quality and errors of electronic-structure calculations is crucial to…
The previously applied independent atom model (IAM) for highly charged ion-molecule collisions which implemented the suppression of multiple ionization and capture on the basis of geometric overlaps of cross-sectional areas representing…
A fourth-order finite volume embedded boundary (EB) method is presented for the unsteady Stokes equations. The algorithm represents complex geometries on a Cartesian grid using EB, employing a technique to mitigate the "small cut-cell"…
The partition function and specific heat of a system consisting of a finite number of bosons confined in an external potential are calculated in canonical ensemble. Using the grand partition function as the generating function of the…
We analyze the mathematically rigorous BIBEE (boundary-integral based electrostatics estimation) approximation of the mixed-dielectric continuum model of molecular electrostatics, using the analytically solvable case of a spherical solute…
We present teraflop-scale calculations of biomolecular electrostatics enabled by the combination of algorithmic and hardware acceleration. The algorithmic acceleration is achieved with the fast multipole method (FMM) in conjunction with a…
Strong multiple scattering of the probe in scanning transmission electron microscopy (STEM) means image simulations are usually required for quantitative interpretation and analysis of elemental maps produced by electron energy-loss…
This paper presents an improved immersed moving boundary model (IBM) for solving complex fluid-particle interactions in a coupled lattice Boltzmann method (LBM) and an adhesive discrete element method (DEM), using the "partially saturated…
The challenge of building a scalable quantum processor requires consolidation of the conflicting requirements of achieving coherent control and preservation of quantum coherence in a large scale quantum system. Moreover, the system should…
Quantum chemistry calculations of large, strongly correlated systems are typically limited by the computation cost that scales exponentially with the size of the system. Quantum algorithms, designed specifically for quantum computers, can…
Many boundary element integral equation kernels are based on the Green's functions of the Laplace and Helmholtz equations in three dimensions. These include, for example, the Laplace, Helmholtz, elasticity, Stokes, and Maxwell's equations.…
The deeply inelastic scattering is one of the most important processes in studying the nucleon structure. Theoretical calculations for both the inclusive one and the semi-inclusive one are generally carried out in the virtual photon-nucleon…
Based on geometric phases of Bloch electrons computed from first-principles, we propose a scheme for unambiguous partitioning of charge in matter, derivable directly from the Kohn-Sham states. Generalizing the fact that geometric phases…
A scheme for rapidly and accurately computing solutions to boundary integral equations (BIEs) on rotationally symmetric surfaces in R^3 is presented. The scheme uses the Fourier transform to reduce the original BIE defined on a surface to a…
A broad-beam-delivery system for heavy-charged-particle radiotherapy often employs multiple collimators and a range-compensating filter, which potentially offer complex beam customization. In treatment planning, it is however difficult for…
Trapped-ion quantum computing requires precise optical control for individual qubit manipulation. However, conventional free-space optics face challenges in alignment stability and scalability as the number of qubits increases. Integrated…
Accurate and fast treatment of electron-electron interactions remains a central challenge in electronic structure theory because post-Hartree-Fock methods often suffered from the computational cost for 4-index electron repulsion integrals…