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  1. Downfolding from Ab Initio to Interacting Model Hamiltonians: Comprehensive Analysis and Benchmarking

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  2. Automatic Order Detection and Restoration Through Systematically Improvable Variational Wave Functions

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  3. Variational Benchmarks for Quantum Many-Body Problems

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  4. Coexistence of superconductivity with partially filled stripes in the Hubbard model

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  5. A structural optimization algorithm with stochastic forces and stresses

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  6. On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond

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  7. Accurate Kohn-Sham auxiliary system from the ground state density of solids

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  8. Solving 2D and 3D lattice models of correlated fermions -- combining matrix product states with mean field theory

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  9. Ab initio Calculations in Atoms, Molecules, and Solids, Treating Spin-Orbit Coupling and Electron Interaction on Equal Footing

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  10. Temperature Dependence of Spin and Charge Orders in the Doped Two-Dimensional Hubbard Model

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  11. Muonium hydride: The lowest density crystal

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  12. Tracking the Footprints of Spin Fluctuations: A Multi-Method, Multi-Messenger Study of the Two-Dimensional Hubbard Model

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    The Hubbard model represents the fundamental model for interacting quantum systems and electronic correlations. Using the two-dimensional half-filled Hubbard model at weak coupling as testing grounds …

  13. Constrained-path auxiliary-field quantum Monte Carlo for coupled electrons and phonons

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  14. Ab initio electronic density in solids by many-body plane-wave auxiliary-field quantum Monte Carlo calculations

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  15. In silico prediction of annihilators for triplet–triplet annihilation upconversion via auxiliary-field quantum Monte Carlo

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    … platinum octaethylporphyrin (PtOEP) sensitizer. The BTD framework thus represents a new class of annihilators for TTA upconversion. Its chemical functionalization, guided by the computational tools utilized herein …

  16. Pseudo-BCS wave function from density matrix decomposition: Application in auxiliary-field quantum Monte Carlo

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    We present a method to construct pseudo-BCS wave functions from the one-body density matrix. The resulting many-body wave function, which can be produced for any …

  17. Some recent developments in auxiliary-field quantum Monte Carlo for real materials

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    The auxiliary-field quantum Monte Carlo (AFQMC) method is a general numerical method for correlated many-electron systems, which is being increasingly applied in lattice models, atoms, molecules …

  18. Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Towards Benchmark Quantum Chemistry for Transition Metals

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  19. Exotic Superfluid Phases in Spin Polarized Systems on Optical Lattices

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  20. Precision Many-Body Study of the Berezinskii-Kosterlitz-Thouless Transition and Temperature-Dependent Properties in the Two-Dimensional Fermi Gas

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  21. Stripes and spin-density waves in the doped two-dimensional Hubbard model: ground state phase diagram

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

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  23. Absence of superconductivity in the pure two-dimensional Hubbard model

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    We study the superconducting pairing correlations in the ground state of the doped Hubbard model -- in its original form without hopping beyond nearest neighbor or other perturbing parameters …

  24. Direct comparison of many-body methods for realistic electronic Hamiltonians

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    A large collaboration carefully benchmarks 20 first-principles many-body electronic structure methods on a test set of seven transition metal atoms and their ions and monoxides. Good …

  25. Predicting Ligand-Dissociation Energies of 3d Coordination Complexes with Auxiliary-Field Quantum Monte Carlo

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    Transition metal complexes are ubiquitous in biology and chemical catalysis, yet they remain difficult to accurately describe with ab initio methods due to the presence of a large …

  26. Ground-state properties of the hydrogen chain: insulator-to-metal transition, dimerization, and magnetic phases

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    Accurate and predictive computations of the quantum-mechanical behavior of many interacting electrons in realistic atomic environments are critical for the theoretical design of materials with desired properties …

  27. Charge Density Waves in a Quantum Plasma

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    We analyze the instability of an unpolarized uniform quantum plasma consisting of two oppositely charged fermionic components with varying mass ratios against charge and spin density waves. Using …

  28. Auxiliary-Field Quantum Monte Carlo at Zero- and Finite-Temperature

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  29. Many-Body Methods for Real Materials Modeling and Simulation

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    Lecture notes of the Autumn School on Correlated Electrons 20191 Xavier Blase: Introduction to Density Functional Theory2 Xinguo Ren: The Random Phase Approximation and its Application to Real …

  30. Calculating ground state properties of correlated fermionic systems with BCS trial wave functions in Slater determinant path-integral approaches

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    We introduce an efficient and numerically stable technique to make use of a BCS trial wave function in the computation of correlation functions of strongly correlated quantum fermion …

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

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    The energy gap between the lowest-lying singlet and triplet states is an important quantity in chemical photocatalysis, with relevant applications ranging from triplet fusion in optical upconversion …

  32. Hamiltonian symmetries in auxiliary-field quantum Monte Carlo calculations for electronic structure

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    We describe how to incorporate symmetries of the Hamiltonian into auxiliary-field quantum Monte Carlo calculations (AFQMC). Focusing on the case of Abelian symmetries, we show that the …

  33. Local embedding and effective downfolding in the auxiliary-field quantum Monte Carlo method

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    A local embedding and effective downfolding scheme has been developed and implemented in the auxiliary-field quantum Monte Carlo (AFQMC) method. A local cluster in which electrons are …

  34. Reaching the continuum limit in finite-temperature ab initio field-theory computations in many-fermion systems

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    Finite-temperature, grand-canonical computations based on field theory are widely applied in areas including condensed matter physics, ultracold atomic gas systems, and lattice gauge theory. However, these …

  35. Efficient ab initio auxiliary-field quantum Monte Carlo calculations in Gaussian bases via low-rank tensor decomposition

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    We describe an algorithm to reduce the cost of auxiliary-field quantum Monte Carlo (AFQMC) calculations for the electronic structure problem. The technique uses a nested low-rank …

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

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    The bond dissociation energies of a set of 44 3d transition metal-containing diatomics are computed with phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) utilizing a correlated …

  37. Finite-temperature auxiliary-field quantum Monte Carlo: Self-consistent constraint and systematic approach to low temperatures

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    We describe an approach for many-body calculations with a finite-temperature, grand canonical ensemble formalism using auxiliary-field quantum Monte Carlo (AFQMC) with a self-consistent constraint …

  38. Metal-insulator transition in the ground-state of the three-band Hubbard model at half-filling

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    The three-band Hubbard model is a fundamental model for understanding properties of the Copper-Oxygen planes in cuprate superconductors. We use cutting-edge auxiliary-field quantum Monte …

  39. Magnetic orders in the hole doped three-band Hubbard model: spin spirals, nematicity, and ferromagnetic domain walls

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    The copper-oxygen planes in cuprates have been at the center of the search for a theory of high-temperature superconductivity. We conduct an extensive study of the …

  40. Ab Initio Electronic Structure Calculations by Auxiliary-Field Quantum Monte Carlo

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    The auxiliary-field quantum Monte Carlo (AFQMC) method provides a computational framework for solving the time-independent Schr{"o}dinger equation in atoms, molecules, solids, and a variety …