116 citations · 293 across the 8 of their papers we have counts for
8 papers
Interpolative Separable Density-Fitting for Transcorrelated Hamiltonians
Ke Liao, Yifan Cheng, Werner Dobrautz +2
The transcorrelated (TC) method dramatically accelerates the convergence of correlated calculations toward the complete-basis-set (CBS) limit by folding a Jastrow correlator into t…
Accurate Excitation Energies of Point Defects from Fast Particle-Particle Random Approximation Calculations
Jiachen Li, Yu Jin, Jincheng Yu +2
We present an efficient particle-particle random phase approximation (ppRPA) approach that predicts accurate excitation energies of point defects, including the nitrogen-vacancy (N…
Block2: a comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond
Huanchen Zhai, Henrik R. Larsson, Seunghoon Lee +10
Block2 is an open source framework to implement and perform density matrix renormalization group and matrix product state algorithms. Out-of-the-box it supports the eigenstate, tim…
Machine Learning Many-Body Green's Functions for Molecular Excitation Spectra
Christian Venturella, Christopher Hillenbrand, Jiachen Li +1
We present a machine learning (ML) framework for predicting Green's functions of molecular systems, from which photoemission spectra and quasiparticle energies at quantum many-body…
Gaussian-Based Quasiparticle Self-Consistent for Periodic Systems
Jincheng Lei, Tianyu Zhu
We present a quasiparticle self-consistent (QSGW) implementation for periodic systems based on crystalline Gaussian basis sets. Our QSGW approach is based on a full-frequency…
Periodic Coupled-Cluster Green's Function for Photoemission Spectra of Realistic Solids
Katelyn Laughon, Jason M. Yu, Tianyu Zhu
We present an efficient implementation of coupled-cluster Green's function (CCGF) method for simulating photoemission spectra of periodic systems. We formulate the periodic CCGF ap…
Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems: Dynamical Mean-Field Theory
Tianyu Zhu, Zhi-Hao Cui, Garnet Kin-Lic Chan
We present an efficient ab initio dynamical mean-field theory (DMFT) implementation for quantitative simulations in solids. Our DMFT scheme employs ab initio Hamiltonians defined f…
Coupled-cluster impurity solvers for dynamical mean-field theory
Tianyu Zhu, Carlos A. Jimenez-Hoyos, James McClain +2
We describe the use of coupled-cluster theory as an impurity solver in dynamical mean-field theory (DMFT) and its cluster extensions. We present numerical results at the level of c…