Exploring connections between statistical mechanics and Green’s functions for realistic systems: Temperature dependent electronic entropy and internal energy from a self-consistent second-order Green’s function

Self-consistent second-order Green’s function perturbation theory for periodic systems

(2016) Alexander A. Rusakov et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Temperature-Dependent Green’s Function Methods for Realistic Systems: Using Cubic Spline Interpolation to Approximate Matsubara Green’s Functions

(2016) Alexei A. Kananenka et al.   Journal of Chemical Theory and Computation

Rigorous Ab Initio Quantum Embedding for Quantum Chemistry Using Green’s Function Theory: Screened Interaction, Nonlocal Self-Energy Relaxation, Orbital Basis, and Chemical Accuracy

(2016) Tran Nguyen Lan et al.   Journal of Chemical Theory and Computation

Efficient Temperature-Dependent Green’s Functions Methods for Realistic Systems: Compact Grids for Orthogonal Polynomial Transforms

(2016) Alexei A. Kananenka et al.   Journal of Chemical Theory and Computation

Resorcinol Crystallization from the Melt: A New Ambient Phase and New “Riddles”

(2016) Qiang Zhu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Fractional charge and spin errors in self-consistent Green’s function theory

(2015) Jordan J. Phillips 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

Communication: Towards ab initio self-energy embedding theory in quantum chemistry

(2015) Tran Nguyen Lan et al.   JOURNAL OF CHEMICAL PHYSICS

Large Scale GW Calculations

(2015) Marco Govoni et al.   Journal of Chemical Theory and Computation

Systematically improvable multiscale solver for correlated electron systems

(2015) Alexei A. Kananenka et al.   PHYSICAL REVIEW B

An atlas of two-dimensional materials

(2014) Pere Miró et al.   CHEMICAL SOCIETY REVIEWS

Local Hamiltonians for quantitative Green's function embedding methods

(2014) Alexander A. Rusakov et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory

(2014) Jordan J. Phillips et al.   JOURNAL OF CHEMICAL PHYSICS

Breaking the Theoretical Scaling Limit for Predicting Quasiparticle Energies: The StochasticGWApproach

(2014) Daniel Neuhauser et al.   PHYSICAL REVIEW LETTERS

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

On the Kohn–Luttinger conundrum

(2013) So Hirata et al.   JOURNAL OF CHEMICAL PHYSICS

Self-consistentGW: All-electron implementation with localized basis functions

(2013) Fabio Caruso et al.   PHYSICAL REVIEW B

The ALPS project release 2.0: open source software for strongly correlated systems

(2011) B Bauer et al.   JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT

Temperature-Accelerated Method for Exploring Polymorphism in Molecular Crystals Based on Free Energy

(2011) Tang-Qing Yu et al.   PHYSICAL REVIEW LETTERS

Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlatedab initioMethods?

(2010) Frank Neese et al.   Journal of Chemical Theory and Computation

Fully self-consistent GW calculations for molecules

(2010) C. Rostgaard et al.   PHYSICAL REVIEW B

Accessing thermodynamics from dynamical cluster-embedding approaches

(2009) Gang Li et al.   PHYSICAL REVIEW B