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Twenty years of auxiliary-field quantum Monte Carlo in quantum chemistry: An overview and assessment on main group chemistry and bond-breaking
In this work, we present an overview of the phaseless auxiliary-field quantum Monte Carlo
(ph-AFQMC) approach from a computational quantum chemistry perspective and present a …
(ph-AFQMC) approach from a computational quantum chemistry perspective and present a …
Ab initio computations of molecular systems by the auxiliary‐field quantum Monte Carlo method
The auxiliary‐field quantum Monte Carlo (AFQMC) method provides a computational
framework for solving the time‐independent Schrödinger equation in atoms, molecules …
framework for solving the time‐independent Schrödinger equation in atoms, molecules …
Variational benchmarks for quantum many-body problems
The continued development of computational approaches to many-body ground-state
problems in physics and chemistry calls for a consistent way to assess its overall progress …
problems in physics and chemistry calls for a consistent way to assess its overall progress …
Stripe order in the underdoped region of the two-dimensional Hubbard model
Competing inhomogeneous orders are a central feature of correlated electron materials,
including the high-temperature superconductors. The two-dimensional Hubbard model …
including the high-temperature superconductors. The two-dimensional Hubbard model …
Towards the solution of the many-electron problem in real materials: Equation of state of the hydrogen chain with state-of-the-art many-body methods
We present numerical results for the equation of state of an infinite chain of hydrogen atoms.
A variety of modern many-body methods are employed, with exhaustive cross-checks and …
A variety of modern many-body methods are employed, with exhaustive cross-checks and …
Coexistence of superconductivity with partially filled stripes in the Hubbard model
The Hubbard model is an iconic model in quantum many-body physics and has been
intensely studied, especially since the discovery of high-temperature cuprate …
intensely studied, especially since the discovery of high-temperature cuprate …
Absence of superconductivity in the pure two-dimensional Hubbard model
We study the superconducting pairing correlations in the ground state of the doped Hubbard
model—in its original form without hop** beyond nearest neighbor or other perturbing …
model—in its original form without hop** beyond nearest neighbor or other perturbing …
Stripes and spin-density waves in the doped two-dimensional Hubbard model: Ground state phase diagram
We determine the spin and charge orders in the ground state of the doped two-dimensional
(2D) Hubbard model in its simplest form, namely with only nearest-neighbor hop** and on …
(2D) Hubbard model in its simplest form, namely with only nearest-neighbor hop** and on …
Unbiasing fermionic auxiliary-field quantum Monte Carlo with matrix product state trial wavefunctions
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 …
quantum Monte Carlo (AFQMC) using matrix product state (MPS) trial wavefunctions …
Ground-state properties of the hydrogen chain: dimerization, insulator-to-metal transition, and magnetic phases
Accurate and predictive computations of the quantum-mechanical behavior of many
interacting electrons in realistic atomic environments are critical for the theoretical design of …
interacting electrons in realistic atomic environments are critical for the theoretical design of …