相关论文: Exact-Factorization-Based Surface-Hopping for Mult…

Aiming to combine density functional theory (DFT) and wavefunction theory, we study a mapping from the many-body interacting system to an effectively-interacting Kohn-Sham system instead of a non-interacting Kohn-Sham system. Because a…

By using a Cahn-Hoffman $\boldsymbol{\xi}$-vector formulation, we propose a sharp-interface approach for solving solid-state dewetting problems in two dimensions. First, based on the thermodynamic variation and smooth vector-field…

We present unrestricted Hartree Fock method coupled with configuration interaction (CI) method (URHF-CI) suitable for the calculation of ground and excited states of large number of electrons localized by complex gate potentials in…

We fully generalize a previously-developed computational geometry tool [1] to perform large-scale simulations of arbitrary two-dimensional faceted surfaces $z = h(x,y)$. Our method uses a three-component facet/edge/junction storage model,…

Trajectory-based mixed quantum-classical approaches to coupled electron-nuclear dynamics suffer from well-studied problems such as the lack of (or incorrect account for) decoherence in the trajectory surface hopping method and the inability…

We suggest a procedure for demonstrating quantum coherence and measuring decoherence times between different fluxoid states of a SQUID by using ``adiabatic inversion'', where one macroscopic fluxoid state is smoothly transferred into the…

We demonstrate that, rather than resorting to high-cost dynamic correlation methods, qualitative failures in excited-state potential energy surface predictions can often be remedied at no additional cost by ensuring that optimal molecular…

Mixed-quantum classical (MQC) methods for simulating the dynamics of molecules at metal surfaces have the potential to accurately and efficiently provide mechanistic insight into reactive processes. Here, we introduce simple two-dimensional…

The exact nuclear time-dependent potential energy surface arises from the exact decomposition of electronic and nuclear motion, recently presented in [A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys. Rev. Lett. 105, 123002 (2010)]. Such…

We unite two of the most widely used approaches for strongly damped, non-Markovian open quantum dynamics, the Hierarchical Equations of Motion (HEOM) and the pseudomode method by proving two statements: First, every physical bath…

This work addresses the problem of optimally steering the state covariance of a linear stochastic system from an initial to a target, subject to hybrid transitions. The nonlinear and discontinuous jump dynamics complicate the control design…

A novel stochastic fluid model is proposed with non-ideal structure factor consistent with compressibility, and adjustable transport coefficients. This Stochastic Hard Sphere Dynamics (SHSD) algorithm is a modification of the Direct…

Approaches based on viscous hydrodynamics for the hot and dense stage and hadronic transport for the final dilute rescattering stage are successfully applied to the dynamic description of heavy ion reactions at high beam energies. One…

We consider a strongly driven two-level (spin) system, with a periodic external field that induces a sequence of avoided level crossings. The spin system interacts with a bosonic reservoir which leads to decoherence. A Markovian dynamical…

Dynamical decoupling techniques constitute an integral part of many quantum sensing platforms, often leading to orders-of-magnitude improvements in coherence time and sensitivity. Most AC sensing sequences involve a periodic echo-like…

We present a new method that accurately approximates the shell-model ground-state by products of suitable states. The optimal factors are determined by a variational principle and result from the solution of rather low-dimensional…

We propose to measure the importance of spin-orbit couplings (SOCs) in the nonadiabatic molecular quantum dynamics rigorously with quantum fidelity. To make the criterion practical, quantum fidelity is estimated efficiently with the…

Accurate exchange-correlation (XC) potentials are essential for density functional theory, yet reliable approximations remain challenging for strongly correlated systems. In this work, we present a quantum algorithmic framework to determine…

We adapt and extend a formulation for soluble surfactant transport in multiphase flows recently presented by Muradoglu & Tryggvason (JCP 274 (2014) 737-757) to the context of the Level Contour Reconstruction Method (Shin et al. IJNMF 60…

The factor graph framework is a convenient modeling technique for robotic state estimation where states are represented as nodes, and measurements are modeled as factors. When designing a sensor fusion framework for legged robots, one often…