Related papers: An Efficient Algorithm for Constrained CASSCF(1,2)…
The multisilce method is an important algorithm for electron diffraction and image simulations in transmission electron microscopy. We have proposed a quantum algorithm of the multislice method based on quantum circuit model previously. In…
We propose a method to sample stationary properties of solutions of stochastic differential equations, which is accurate and efficient if there are rarely visited regions or rare transitions between distinct regions of the state space. The…
We developed and applied a machine-learned discretization for one-dimensional (1-D) horizontal passive scalar advection, which is an operator component common to all chemical transport models (CTMs). Our learned advection scheme resembles a…
We use the recently-developed Heat-bath Configuration Interaction (HCI) algorithm as an efficient active-space solver to perform multi-configuration self-consistent field calculations (HCISCF) with large active spaces. We give a detailed…
High-order clustering aims to identify heterogeneous substructures in multiway datasets that arise commonly in neuroimaging, genomics, social network studies, etc. The non-convex and discontinuous nature of this problem pose significant…
Many information systems employ lossy compression as a crucial intermediate stage among other processing components. While the important distortion is defined by the system's input and output signals, the compression usually ignores the…
Consider a system of N identical hard spherical particles moving in a d-dimensional box and undergoing elastic, possibly multi-particle, collisions. We develop a new algorithm that recovers the pre-collision state from the post-collision…
Quantum dots must be tuned precisely to provide a suitable basis for quantum computation. A scalable platform for quantum computing can only be achieved by fully automating the tuning process. One crucial step is to trap the appropriate…
Efficient hybrid DFT simulations of solid state materials would be extremely beneficial for computational chemistry and materials science, but is presently bottlenecked by difficulties in computing Hartree-Fock (HF) exchange with plane wave…
Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schr\"odinger equation are at the heart of computational materials science. In that respect the coupled cluster hierarchy of methods plays a…
The time-dependent complete-active-space self-consistent-field (TD-CASSCF) method for the description of multielectron dynamics in intense laser fields is presented, and a comprehensive description of the method is given. It introduces the…
Weighted compact nonlinear schemes (WCNS) [Deng and Zhang, JCP 165(2000): 22-44] were developed to improve the performance of the compact high-order nonlinear schemes (CNS) by utilizing the weighting technique originally designed for WENO…
In the last decades, various events have shown that electromechanical oscillations are a major concern for large interconnected Alternative Current (AC) power systems. DC segmentation - a method that consist in turning large AC grids into a…
The trending integrations of Battery Energy Storage System (BESS, stationary battery) and Electric Vehicles (EV, mobile battery) to distribution grids call for advanced Demand Side Management (DSM) technique that addresses the scalability…
This paper presents a robust and efficient very high-order scheme for compressible flow simulation, addressing critical limitations of existing high-order methods. The proposed scheme combines the compact gas-kinetic scheme (CGKS) with an…
We present the numerical implementation of the time-dependent complete-active-space self-consistent-field (TD-CASSCF) method [Phys. Rev. A, 88, 023402 (2013)] for atoms driven by a strong linearly polarized laser pulse. The present…
This paper introduces a statistical treatment of inverse problems constrained by models with stochastic terms. The solution of the forward problem is given by a distribution represented numerically by an ensemble of simulations. The goal is…
The recently developed energy conserving semi-implicit method (ECsim) for PIC simulation is applied to multiple scale problems where the electron-scale physics needs to be only partially retained and the interest is on the macroscopic or…
We introduce a novel Entropy-driven Monte Carlo (EdMC) strategy to efficiently sample solutions of random Constraint Satisfaction Problems (CSPs). First, we extend a recent result that, using a large-deviation analysis, shows that the…
We consider the distributed optimization problem where $n$ agents each possessing a local cost function, collaboratively minimize the average of the $n$ cost functions over a connected network. Assuming stochastic gradient information is…