Spin-unrestricted self-energy embedding theory

Abstract

We present a new theoretical approach, unrestricted self-energy embedding theory (USEET) that is a Green's function embedding theory used to study problems in which an open, embedded system exchanges electrons with the environment. USEET has a high potential to be used in studies of strongly correlated systems with odd number of electrons and open shell systems such as transition metal complexes important in inorganic chemistry. In this paper, we show that USEET results agree very well with common quantum chemistry methods while avoiding typical bottlenecks present in these method.

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• Sparse sampling approach to efficient ab initio calculations at finite temperature
• 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
• Direct comparison of many-body methods for realistic electronic Hamiltonians
• Self-energy embedding theory (SEET) for periodic systems
• Ab-Initio self-energy embedding for the photoemission spectra of NiO and MnO
• Predicting Ligand-Dissociation Energies of 3d Coordination Complexes with Auxiliary-Field Quantum Monte Carlo
• Legendre-spectral Dyson equation solver with super-exponential convergence
• Projected site-occupation embedding theory
• Triple excitations in Green's function coupled cluster solver for studies of strongly correlated systems in the framework of self-energy embedding theory
• Natural orbitals and two-particle correlators as tools for analysis of effective exchange couplings in solids
• Piecewise Interaction Picture Density Matrix Quantum Monte Carlo
• Electronic specific heat capacities and entropies from density matrix quantum Monte Carlo using Gaussian process regression to find gradients of noisy data