Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide.
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Summary
This article investigates the application of AFQMC to realistic strongly correlated materials in periodic Gaussian basis sets using nickel oxide (NiO) as an example and investigates the importance of finite size effects and basis set errors on the structural properties of the correlated solid.
- Type
- article
- Published
- 2018-05-31
- Cited by
- 29
- References
- 107
- Access
- Open access
- OpenAlex
- https://openalex.org/W2807226948
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:51562832
Keywords
Monte Carlo method, Quantum, Quantum Monte Carlo, Nickel oxide, Basis (linear algebra)
References
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- Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions
- Improved tetrahedron method for Brillouin-zone integrations.
- Compression behavior of NiO in a diamond cell
Cited by
- Non-orthogonal multi-Slater determinant expansions in auxiliary field quantum Monte Carlo.
- On Achieving High Accuracy in Quantum Chemical Calculations of 3 d Transition Metal-Containing Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules.
- Hamiltonian symmetries in auxiliary-field quantum Monte Carlo calculations for electronic structure
- An auxiliary-Field quantum Monte Carlo perspective on the ground state of the dense uniform electron gas: An investigation with Hartree-Fock trial wavefunctions
- Complementary first and second derivative methods for ansatz optimization in variational Monte Carlo.
- Towards an Accurate Description of Strongly Correlated Chemical Systems with Phaseless Auxiliary-Field Quantum Monte Carlo - Methodological Advances and Applications
- QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo.
- 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.
- Accelerating Auxiliary-Field Quantum Monte Carlo Simulations of Solids with Graphical Processing Units.
- Stochastic resolution-of-the-identity auxiliary-field quantum Monte Carlo: Scaling reduction without overhead.
- Systematic comparison and cross-validation of fixed-node diffusion Monte Carlo and phaseless auxiliary-field quantum Monte Carlo in solids
- The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene.
- Accelerating the convergence of auxiliary-field quantum Monte Carlo in solids with optimized Gaussian basis sets.
- Quantum Spin Torque Driven Transmutation of an Antiferromagnetic Mott Insulator.
- Finite temperature auxiliary field quantum Monte Carlo in the canonical ensemble.
- Spectral Functions from Auxiliary-Field Quantum Monte Carlo without Analytic Continuation: The Extended Koopmans' Theorem Approach.
- Quantum computation of reactions on surfaces using local embedding
- Twenty Years of Auxiliary-Field Quantum Monte Carlo in Quantum Chemistry: An Overview and Assessment on Main Group Chemistry and Bond-Breaking.
- Measuring Electron Correlation: The Impact of Symmetry and Orbital Transformations
- 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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