[HTML][HTML] A phaseless auxiliary-field quantum Monte Carlo perspective on the uniform electron gas at finite temperatures: Issues, observations, and benchmark study
We investigate the viability of the phaseless finite-temperature auxiliary-field quantum Monte
Carlo (ph-FT-AFQMC) method for ab initio systems using the uniform electron gas as a …
Carlo (ph-FT-AFQMC) method for ab initio systems using the uniform electron gas as a …
The shape of full configuration interaction to come
JJ Eriksen - The Journal of Physical Chemistry Letters, 2020 - ACS Publications
We present a Perspective on what the future holds for full configuration interaction (FCI)
theory, with an emphasis on conceptual rather than technical details. Upon revisiting the …
theory, with an emphasis on conceptual rather than technical details. Upon revisiting the …
Simulating periodic systems on a quantum computer using molecular orbitals
The variational quantum eigensolver (VQE) is one of the most appealing quantum
algorithms to simulate electronic structure properties of molecules on near-term noisy …
algorithms to simulate electronic structure properties of molecules on near-term noisy …
An efficient adaptive variational quantum solver of the Schrödinger equation based on reduced density matrices
Recently, adaptive variational quantum algorithms, eg, Adaptive Derivative-Assembled
Pseudo-Trotter-Variational Quantum Eigensolver (ADAPT-VQE) and Iterative Qubit …
Pseudo-Trotter-Variational Quantum Eigensolver (ADAPT-VQE) and Iterative Qubit …
Ab initio quantum simulation of strongly correlated materials with quantum embedding
Quantum computing has shown great potential in various quantum chemical applications
such as drug discovery, material design, and catalyst optimization. Although significant …
such as drug discovery, material design, and catalyst optimization. Although significant …
[HTML][HTML] Finite temperature auxiliary field quantum Monte Carlo in the canonical ensemble
Finite temperature auxiliary field-based quantum Monte Carlo methods, including
determinant quantum Monte Carlo and Auxiliary Field Quantum Monte Carlo (AFQMC), have …
determinant quantum Monte Carlo and Auxiliary Field Quantum Monte Carlo (AFQMC), have …
[HTML][HTML] The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene
Benchmark datasets are crucial for developing and assessing methods for the treatment of
electron correlation. In the past several years, the Simons Collaboration on the many …
electron correlation. In the past several years, the Simons Collaboration on the many …
Stable recursive auxiliary field quantum Monte Carlo algorithm in the canonical ensemble: Applications to thermometry and the Hubbard model
T Shen, H Barghathi, J Yu, A Del Maestro… - Physical Review E, 2023 - APS
Many experimentally accessible, finite-sized interacting quantum systems are most
appropriately described by the canonical ensemble of statistical mechanics. Conventional …
appropriately described by the canonical ensemble of statistical mechanics. Conventional …
[HTML][HTML] Wave function methods for canonical ensemble thermal averages in correlated many-fermion systems
We present a wave function representation for the canonical ensemble thermal density
matrix by projecting the thermofield double state against the desired number of particles …
matrix by projecting the thermofield double state against the desired number of particles …
[HTML][HTML] Finite-temperature many-body perturbation theory for electrons: Algebraic recursive definitions, second-quantized derivation, linked-diagram theorem, general …
S Hirata - The Journal of Chemical Physics, 2021 - pubs.aip.org
A comprehensive and detailed account is presented for the finite-temperature many-body
perturbation theory for electrons that expands in power series all thermodynamic functions …
perturbation theory for electrons that expands in power series all thermodynamic functions …