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

Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians

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

QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo

(2020) P. R. C. Kent et al.   JOURNAL OF CHEMICAL PHYSICS

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

Absence of Superconductivity in the Pure Two-Dimensional Hubbard Model

(2020) Mingpu Qin et al.   Physical Review X

Ground-State Properties of the Hydrogen Chain: Dimerization, Insulator-to-Metal Transition, and Magnetic Phases

(2020) Mario Motta et al.   Physical Review X

On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal-Containing Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules

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

Non-orthogonal multi-Slater determinant expansions in auxiliary field quantum Monte Carlo

(2019) Edgar Josué Landinez Borda et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Ab Initio Auxiliary-Field Quantum Monte Carlo Calculations in Gaussian Bases via Low-Rank Tensor Decomposition

(2019) Mario Motta et al.   Journal of Chemical Theory and Computation

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

Singlet–Triplet Energy Gaps of Organic Biradicals and Polyacenes with Auxiliary-Field Quantum Monte Carlo

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

Communication: Calculation of interatomic forces and optimization of molecular geometry with auxiliary-field quantum Monte Carlo

(2018) Mario Motta et al.   JOURNAL OF CHEMICAL PHYSICS

Phaseless Auxiliary-Field Quantum Monte Carlo on Graphical Processing Units

(2018) James Shee et al.   Journal of Chemical Theory and Computation

QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids

(2018) Jeongnim Kim et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Ab initio computations of molecular systems by the auxiliary-field quantum Monte Carlo method

(2018) Mario Motta et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Ab Initio Finite Temperature Auxiliary Field Quantum Monte Carlo

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

Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide

(2018) Shuai Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

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

Accurate Predictions of Electron Binding Energies of Dipole-Bound Anions via Quantum Monte Carlo Methods

(2018) Hongxia Hao et al.   Journal of Physical Chemistry Letters

Computation of Ground-State Properties in Molecular Systems: Back-Propagation with Auxiliary-Field Quantum Monte Carlo

(2017) Mario Motta et al.   Journal of Chemical Theory and Computation

Stripe order in the underdoped region of the two-dimensional Hubbard model

(2017) Bo-Xiao Zheng et al.   SCIENCE

Py SCF: the Python-based simulations of chemistry framework

(2017) Qiming Sun et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

An auxiliary-field quantum Monte Carlo study of the chromium dimer

(2015) Wirawan Purwanto et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Eliminating spin contamination in auxiliary-field quantum Monte Carlo: Realistic potential energy curve of F2

(2008) Wirawan Purwanto et al.   JOURNAL OF CHEMICAL PHYSICS