A phaseless auxiliary-field quantum Monte Carlo perspective on the uniform electron gas at finite temperatures: Issues, observations, and benchmark study

Using Density Matrix Quantum Monte Carlo for Calculating Exact-on-Average Energies for ab Initio Hamiltonians in a Finite Basis Set

(2020) Hayley R. Petras et al.   Journal of Chemical Theory and Computation

Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians

(2020) Kiel T. Williams et al.   Physical Review X

Accelerating Auxiliary-Field Quantum Monte Carlo Simulations of Solids with Graphical Processing Units

(2020) Fionn D. Malone et al.   Journal of Chemical Theory and Computation

Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C36 Fullerene and an Iron Porphyrin Model Complex

(2020) Joonho Lee et al.   Journal of Chemical Theory and Computation

Unveiling the Finite Temperature Physics of Hydrogen Chains via Auxiliary Field Quantum Monte Carlo

(2020) Yuan Liu et al.   Journal of Chemical Theory and Computation

Stochastic resolution-of-the-identity auxiliary-field quantum Monte Carlo: Scaling reduction without overhead

(2020) Joonho Lee et al.   JOURNAL OF CHEMICAL PHYSICS

Finite-temperature coupled cluster: Efficient implementation and application to prototypical systems

(2020) Alec F. White et al.   JOURNAL OF CHEMICAL PHYSICS

Finite-temperature many-body perturbation theory in the grand canonical ensemble

(2020) So Hirata et al.   JOURNAL OF CHEMICAL PHYSICS

Absence of Superconductivity in the Pure Two-Dimensional Hubbard Model

(2020) Mingpu Qin et al.   Physical Review X

The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene

(2020) Joonho Lee et al.   JOURNAL OF CHEMICAL PHYSICS

Restricted configuration path integral Monte Carlo

(2020) A. Yilmaz et al.   JOURNAL OF CHEMICAL PHYSICS

Finite temperature auxiliary field quantum Monte Carlo in the canonical ensemble

(2020) Tong Shen et al.   JOURNAL OF CHEMICAL PHYSICS

The HANDE-QMC Project: Open-Source Stochastic Quantum Chemistry from the Ground State Up

(2019) James S. Spencer et al.   Journal of Chemical Theory and Computation

Thermofield theory for finite-temperature quantum chemistry

(2019) Gaurav Harsha et al.   JOURNAL OF CHEMICAL PHYSICS

An auxiliary-Field quantum Monte Carlo perspective on the ground state of the dense uniform electron gas: An investigation with Hartree-Fock trial wavefunctions

(2019) Joonho Lee et al.   JOURNAL OF CHEMICAL PHYSICS

Reaching the Continuum Limit in Finite-Temperature Ab Initio Field-Theory Computations in Many-Fermion Systems

(2019) Yuan-Yao He et al.   PHYSICAL REVIEW LETTERS

Nonempirical Semilocal Free-Energy Density Functional for Matter under Extreme Conditions

(2018) Valentin V. Karasiev et al.   PHYSICAL REVIEW LETTERS

The uniform electron gas at warm dense matter conditions

(2018) Tobias Dornheim et al.   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

Ab Initio Finite Temperature Auxiliary Field Quantum Monte Carlo

(2018) Yuan Liu et al.   Journal of Chemical Theory and Computation

A time-dependent formulation of coupled cluster theory for many-fermion systems at finite temperature

(2018) Alec F. White et al.   Journal of Chemical Theory and Computation

Overcoming the Memory Bottleneck in Auxiliary Field Quantum Monte Carlo Simulations with Interpolative Separable Density Fitting

(2018) Fionn D. Malone et al.   Journal of Chemical Theory and Computation

Ab initio Path Integral Monte Carlo Results for the Dynamic Structure Factor of Correlated Electrons: From the Electron Liquid to Warm Dense Matter

(2018) T. Dornheim et al.   PHYSICAL REVIEW LETTERS

Configuration path integral Monte Carlo approach to the static density response of the warm dense electron gas

(2017) Simon Groth et al.   JOURNAL OF CHEMICAL PHYSICS

A study of the dense uniform electron gas with high orders of coupled cluster

(2017) Verena A. Neufeld et al.   JOURNAL OF CHEMICAL PHYSICS

Equation of state and shock compression of warm dense sodium—A first-principles study

(2017) Shuai Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio Exchange-Correlation Free Energy of the Uniform Electron Gas at Warm Dense Matter Conditions

(2017) Simon Groth et al.   PHYSICAL REVIEW LETTERS

Ab initio quantum Monte Carlo simulation of the warm dense electron gas

(2017) Tobias Dornheim et al.   PHYSICS OF PLASMAS

Comparison of path integral Monte Carlo simulations of helium, carbon, nitrogen, oxygen, water, neon, and silicon plasmas

(2017) K.P. Driver et al.   High Energy Density Physics

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

(2017) Mario Motta et al.   Physical Review X

Accurate Exchange-Correlation Energies for the Warm Dense Electron Gas

(2016) Fionn D. Malone et al.   PHYSICAL REVIEW LETTERS

Ab InitioQuantum Monte Carlo Simulation of the Warm Dense Electron Gas in the Thermodynamic Limit

(2016) Tobias Dornheim et al.   PHYSICAL REVIEW LETTERS

Path integral Monte Carlo simulations of warm dense sodium

(2016) Shuai Zhang et al.   High Energy Density Physics

Imaginary time density-density correlations for two-dimensional electron gases at high density

(2015) M. Motta et al.   JOURNAL OF CHEMICAL PHYSICS

First-principles equation of state and electronic properties of warm dense oxygen

(2015) K. P. Driver et al.   JOURNAL OF CHEMICAL PHYSICS

Finite-temperature coupled-cluster, many-body perturbation, and restricted and unrestricted Hartree–Fock study on one-dimensional solids: Luttinger liquids, Peierls transitions, and spin- and charge-density waves

(2015) Matthew R. Hermes et al.   JOURNAL OF CHEMICAL PHYSICS

Interaction picture density matrix quantum Monte Carlo

(2015) Fionn D. Malone et al.   JOURNAL OF CHEMICAL PHYSICS

Permutation blocking path integral Monte Carlo: a highly efficient approach to the simulation of strongly degenerate non-ideal fermions

(2015) Tobias Dornheim et al.   NEW JOURNAL OF PHYSICS

Ab InitioThermodynamic Results for the Degenerate Electron Gas at Finite Temperature

(2015) T. Schoof et al.   PHYSICAL REVIEW LETTERS

Krylov-Projected Quantum Monte Carlo Method

(2015) N. S. Blunt et al.   PHYSICAL REVIEW LETTERS

Solutions of the Two-Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms

(2015) J. P. F. LeBlanc et al.   Physical Review X

CPMC-Lab : A Matlab package for Constrained Path Monte Carlo calculations

(2014) Huy Nguyen et al.   COMPUTER PHYSICS COMMUNICATIONS

Imaginary time correlations and the phaseless auxiliary field quantum Monte Carlo

(2014) M. Motta et al.   JOURNAL OF CHEMICAL PHYSICS

Finite-temperature second-order many-body perturbation and Hartree–Fock theories for one-dimensional solids: An application to Peierls and charge-density-wave transitions in conjugated polymers

(2014) Xiao He et al.   JOURNAL OF CHEMICAL PHYSICS

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Density-matrix quantum Monte Carlo method

(2014) N. S. Blunt et al.   PHYSICAL REVIEW B

Accurate Homogeneous Electron Gas Exchange-Correlation Free Energy for Local Spin-Density Calculations

(2014) Valentin V. Karasiev et al.   PHYSICAL REVIEW LETTERS

Finite-temperature full configuration interaction

(2014) Zhuangfei Kou et al.   THEORETICAL CHEMISTRY ACCOUNTS

Exchange-correlation energy for the three-dimensional homogeneous electron gas at arbitrary temperature

(2013) Ethan W. Brown et al.   PHYSICAL REVIEW B

Quantum Monte Carlo study of the three-dimensional spin-polarized homogeneous electron gas

(2013) G. G. Spink et al.   PHYSICAL REVIEW B

Path-Integral Monte Carlo Simulation of the Warm Dense Homogeneous Electron Gas

(2013) Ethan W. Brown et al.   PHYSICAL REVIEW LETTERS

Hot Electrons Do the Impossible: Plasmon-Induced Dissociation of H2 on Au

(2012) Shaunak Mukherjee et al.   NANO LETTERS

Finite-temperature auxiliary-field quantum Monte Carlo technique for Bose-Fermi mixtures

(2012) Brenda M. Rubenstein et al.   PHYSICAL REVIEW A

Configuration Path Integral Monte Carlo

(2011) T. Schoof et al.   CONTRIBUTIONS TO PLASMA PHYSICS

QWalk: A quantum Monte Carlo program for electronic structure

(2009) Lucas K. Wagner et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Pressure-induced diamond toβ-tin transition in bulk silicon: A quantum Monte Carlo study

(2009) Wirawan Purwanto et al.   PHYSICAL REVIEW B

Monte Carlo determination of multiple extremal eigenpairs

(2009) T. E. Booth et al.   PHYSICAL REVIEW E

Frontiers of the physics of dense plasmas and planetary interiors: Experiments, theory, and applications

(2009) J. J. Fortney et al.   PHYSICS OF PLASMAS

The Formation of Warm Dense Matter: Experimental Evidence for Electronic Bond Hardening in Gold

(2009) R. Ernstorfer et al.   SCIENCE

Hartree-Fock Ground State of the Three-Dimensional Electron Gas

(2008) Shiwei Zhang et al.   PHYSICAL REVIEW LETTERS