[HTML][HTML] The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges

A Baiardi, M Reiher - The Journal of Chemical Physics, 2020 - pubs.aip.org
In the past two decades, the density matrix renormalization group (DMRG) has emerged as
an innovative new method in quantum chemistry relying on a theoretical framework very …

Noncovalent interactions by quantum Monte Carlo

M Dubecky, L Mitas, P Jurecka - Chemical Reviews, 2016 - ACS Publications
Quantum Monte Carlo (QMC) is a family of stochastic methods for solving quantum many-
body problems such as the stationary Schrödinger equation. The review introduces basic …

[HTML][HTML] The ab-initio density matrix renormalization group in practice

R Olivares-Amaya, W Hu, N Nakatani… - The Journal of …, 2015 - pubs.aip.org
The ab-initio density matrix renormalization group (DMRG) is a tool that can be applied to a
wide variety of interesting problems in quantum chemistry. Here, we examine the density …

Unbiasing fermionic auxiliary-field quantum Monte Carlo with matrix product state trial wavefunctions

T Jiang, B O'Gorman, A Mahajan, J Lee - Physical Review Research, 2025 - APS
In this work, we report, for the first time, an implementation of fermionic auxiliary-field
quantum Monte Carlo (AFQMC) using matrix product state (MPS) trial wavefunctions …

Fermionic orbital optimization in tensor network states

C Krumnow, L Veis, Ö Legeza, J Eisert - Physical review letters, 2016 - APS
Tensor network states and specifically matrix-product states have proven to be a powerful
tool for simulating ground states of strongly correlated spin models. Recently, they have also …

Taming the sign problem in auxiliary-field quantum Monte Carlo using accurate wave functions

A Mahajan, S Sharma - Journal of Chemical Theory and …, 2021 - ACS Publications
We explore different ways of incorporating accurate trial wave functions into free projection
auxiliary-field quantum Monte Carlo (fp-AFQMC). States employed include coupled-cluster …

Quantum computing quantum monte carlo

Y Zhang, Y Huang, J Sun, D Lv, X Yuan - arxiv preprint arxiv:2206.10431, 2022 - arxiv.org
Quantum computing and quantum Monte Carlo (QMC) are respectively the state-of-the-art
quantum and classical computing methods for understanding many-body quantum systems …

Exact fluctuations of nonequilibrium steady states from approximate auxiliary dynamics

U Ray, GKL Chan, DT Limmer - Physical review letters, 2018 - APS
We describe a framework to reduce the computational effort to evaluate large deviation
functions of time integrated observables within nonequilibrium steady states. We do this by …

Green's function Monte Carlo combined with projected entangled pair state approach to the frustrated Heisenberg model

HY Lin, Y Guo, RQ He, ZY **e, ZY Lu - Physical Review B, 2024 - APS
The tensor network algorithm, a family of prevalent numerical methods for quantum many-
body problems, aptly captures the entanglement properties intrinsic to quantum systems …

GPU-accelerated Auxiliary-field quantum Monte Carlo with multi-Slater determinant trial states

Y Huang, Z Guo, HQ Pham, D Lv - arxiv preprint arxiv:2406.08314, 2024 - arxiv.org
The accuracy of phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) can be
systematically improved with better trial states. Using multi-Slater determinant trial states, ph …