most citedKSSOLV 2.0: An efficient MATLAB toolbox for solving the Kohn-Sham equations with plane-wave basis set

24 citations · 49 across the 7 of their papers we have counts for

collaborators

7 papers

quant-ph2023★ 1 cited

A hybrid method for quantum dynamics simulation

Niladri Gomes, Jia Yin, Siyuan Niu +2

We propose a hybrid approach to simulate quantum many-body dynamics by combining Trotter-based quantum evolution with classical dynamic mode decomposition. In quantum simulation, t…

physics.comp-ph2023

On the unimportance of memory for the time non-local components of the Kadanoff-Baym equations

Cian C. Reeves, Yuanran Zhu, Chao Yang +1

The generalized Kadanoff-Baym ansatz (GKBA) is an approximation to the Kadanoff-Baym equations (KBE), that neglects certain memory effects that contribute to the Green's function a…

physics.chem-ph2023

Approximate Exponential Integrators for Time-Dependent Equation-of-Motion Coupled Cluster Theory

David B. Williams-Young, Stephen Yuwono, A. Eugene DePrince +1

With growing demand for time-domain simulations of correlated many-body systems, the development of efficient and stable integration schemes for the time-dependent Schrödinger equa…

physics.chem-ph2023★ 5 cited

Stochastic Real-Time Second-Order Green's Function Theory for Neutral Excitations in Molecules and Nanostructures

Leopoldo Mejía, Jia Yin, David R. Reichman +3

We present a real-time second-order Green's function (GF) method for computing excited states in molecules and nanostructures, with a computational scaling of ), whe…

physics.comp-ph2022★ 18 cited

Dynamic Mode Decomposition for Extrapolating Non-equilibrium Green's Functions Dynamics

Cian C. Reeves, Jia Yin, Yuanran Zhu +3

The HF-GKBA offers an approximate numerical procedure for propagating the two-time non-equilibrium Green's function(NEGF). Here we compare the HF-GKBA to exact results for a variet…

physics.comp-ph2022★ 24 cited

KSSOLV 2.0: An efficient MATLAB toolbox for solving the Kohn-Sham equations with plane-wave basis set

Shizhe Jiao, Zhenlin Zhang, Kai Wu +12

KSSOLV (Kohn-Sham Solver) is a MATLAB toolbox for performing Kohn-Sham density functional theory (DFT) calculations with a plane-wave basis set. KSSOLV 2.0 preserves the design fea…

cond-mat.str-el2022★ 1 cited

Using dynamic mode decomposition to predict the dynamics of a two-time non-equilibrium Green's function

Jia Yin, Yang-hao Chan, Felipe da Jornada +3

Computing the numerical solution of the Kadanoff-Baym equations, a set of nonlinear integral differential equations satisfied by two-time Green's functions derived from many-body p…