相关论文: A Multi-Center Quadrature Scheme for the Molecular…
This paper develops a class of high-order conservative schemes for contaminant transport with equilibrium adsorption, based on the Integral Method with Variational Limit on block-centered grids. By incorporating four parameters, the scheme…
Because most chemical or biological experiments are performed under conditions of controlled pressure and temperature, it is important to simulate the isobaric-isothermal ensemble at the atomic level to reveal the microscopic mechanism. By…
High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…
This paper addresses the challenge of scaling quantum computing by employing distributed quantum algorithms across multiple processors. We propose a novel circuit partitioning method that leverages graph partitioning to optimize both qubit…
In this paper, we present a parallel higher-order boundary integral method to solve the linear Poisson-Boltzmann (PB) equation. In our method, a well-posed boundary integral formulation is used to ensure the fast convergence of Krylov…
We introduce an efficient method to construct optimal and system adaptive basis sets for use in electronic structure and quantum Monte Carlo calculations. The method is based on an embedding scheme in which a reference atom is singled out…
The description of weakly bound electronic states is especially difficult with atomic orbital basis sets. The diffuse atomic basis functions that are necessary to describe the extended electronic state generate significant linear…
Immersed boundary-lattice Boltzmann method (IB-LBM) has been widely used for simulation of particle-laden flows recently. However, it was limited to small-scale simulations with no more than O(103) particles. Here, we expand IB-LBM for…
We construct a particle integrator for nonrelativistic particles by means of the splitting method based on the exact flow of the equation of motion of particles in the presence of constant electric and magnetic field. This integrator is…
Nuclear quantum phenomena beyond the Born-Oppenheimer approximation are known to play an important role in a growing number of chemical and biological processes. While there exists no unique consensus on a rigorous and efficient…
We propose an approach to measure the quantum phase of an electron in a non-Abelian system using the algorithm of Quantum Phase Estimation (QPE). The discrete-path systems were previously studied in the context of square or rectangular…
We devise and explore an iterative optimization procedure for controlling particle populations in particle-in-cell (PIC) codes via merging and splitting of computational macro-particles. Our approach, is to compute an optimal representation…
Quantum circuit partitioning (QCP) is a hybrid quantum-classical approach that aims to simulate large quantum systems on smaller quantum computers. A quantum computation is divided into smaller subsystems and results of measurements on…
Bose-Einstein condensate (BEC)-based atom interferometry exploits low temperatures and long coherence lengths to facilitate high-precision measurements. Progress in atom interferometry promises improvements in navigational devices like…
In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective…
Variational algorithms are a promising paradigm for utilizing near-term quantum devices for modeling electronic states of molecular systems. However, previous bounds on the measurement time required have suggested that the application of…
We study the design and implementation of numerical methods to solve the generalized Langevin equation (GLE) focusing on canonical sampling properties of numerical integrators. For this purpose, we cast the GLE in an extended phase space…
The ground-state hyperfine splitting values of high-Z boronlike ions are calculated. Calculation of the interelectronic-interaction contribution is based on a combination of the 1/Z perturbation theory and the large-scale…
Cold-atom interferometers with optical splitting and recombination use off-resonant laser beams to split a cloud of Bose-Einstein condensate (BEC) into two clouds that travel along different paths and are then recombined again using optical…
After the discovery of GMR by Fert and Gr\"unberg, electronics had a breakthrough with the birth of a new branch called spintronics. This discipline, while still young, exploits the spin of electrons. Most quantum devices exploiting this…