196 citations · 1.6k across the 143 of their papers we have counts for
10 papers · 1 filter
Quantum Orbital Minimization Method for Excited States Calculation on Quantum Computer
Joel Bierman, Yingzhou Li, Jianfeng Lu
We propose a quantum-classical hybrid variational algorithm, the quantum orbital minimization method (qOMM), for obtaining the ground state and low-lying excited states of a Hermit…
A Grid-free Approach for Simulating Sweep and Cyclic Voltammetry
Alec J. Coffman, Jianfeng Lu, Joseph E. Subotnik
We present a new computational approach to simulate linear sweep and cyclic voltammetry experiments that does not require a discretized grid in space to quantify diffusion. By usin…
Optimal Orbital Selection for Full Configuration Interaction (OptOrbFCI): Pursuing the Basis Set Limit under a Budget
Yingzhou Li, Jianfeng Lu
Full configuration interaction (FCI) solvers are limited to small basis sets due to their expensive computational costs. An optimal orbital selection for FCI (OptOrbFCI) is propose…
Coordinate descent full configuration interaction
Zhe Wang, Yingzhou Li, Jianfeng Lu
We develop an efficient algorithm, coordinate descent FCI (CDFCI), for the electronic structure ground state calculation in the configuration interaction framework. CDFCI solves an…
Continuum limit and preconditioned Langevin sampling of the path integral molecular dynamics
Jianfeng Lu, Yulong Lu, Zhennan Zhou
We investigate the continuum limit that the number of beads goes to infinity in the ring polymer representation of thermal averages. Studying the continuum limit of the trajectory…
Simulated Tempering Method in the Infinite Switch Limit with Adaptive Weight Learning
Anton Martinsson, Jianfeng Lu, Benedict Leimkuhler +1
We investigate the theoretical foundations of the simulated tempering method and use our findings to design efficient algorithms. Employing a large deviation argument first used fo…
Methodological and computational aspects of parallel tempering methods in the infinite swapping limit
Jianfeng Lu, Eric Vanden-Eijnden
A variant of the parallel tempering method is proposed in terms of a stochastic switching process for the coupled dynamics of replica configuration and temperature permutation. Thi…
Accelerated sampling by infinite swapping of path integral molecular dynamics with surface hopping
Jianfeng Lu, Zhennan Zhou
To accelerate the thermal equilibrium sampling of multi-level quantum systems, the infinite swapping limit of a recently proposed multi-level ring polymer representation is investi…
Path integral molecular dynamics with surface hopping for thermal equilibrium sampling of nonadiabatic systems
Jianfeng Lu, Zhennan Zhou
In this work, a novel ring polymer representation for multi-level quantum system is proposed for thermal average calculations. The proposed presentation keeps the discreteness of t…
Improved sampling and validation of frozen Gaussian approximation with surface hopping algorithm for nonadiabatic dynamics
Jianfeng Lu, Zhennan Zhou
In the spirit of the fewest switches surface hopping, the frozen Gaussian approximation with surface hopping (FGA-SH) method samples a path integral representation of the non-adiab…