Finite-temperature coupled cluster: Efficient implementation and application to prototypical systems

Thermofield theory for finite-temperature quantum chemistry

(2019) Gaurav Harsha et al.   JOURNAL OF CHEMICAL PHYSICS

Path integral Monte Carlo simulation of degenerate electrons: Permutation-cycle properties

(2019) T. Dornheim et al.   JOURNAL OF CHEMICAL PHYSICS

Real-time density-matrix coupled-cluster approach for closed and open systems at finite temperature

(2019) Philip Shushkov et al.   JOURNAL OF CHEMICAL PHYSICS

Thermofield Theory for Finite-Temperature Coupled Cluster

(2019) Gaurav Harsha et al.   Journal of Chemical Theory and Computation

The uniform electron gas at warm dense matter conditions

(2018) Tobias Dornheim et al.   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

Ab Initio Finite Temperature Auxiliary Field Quantum Monte Carlo

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

A time-dependent formulation of coupled cluster theory for many-fermion systems at finite temperature

(2018) Alec F. White et al.   Journal of Chemical Theory and Computation

Finite Temperature Coupled Cluster Theories for Extended Systems

(2018) Felix Hummel   Journal of Chemical Theory and Computation

A study of the dense uniform electron gas with high orders of coupled cluster

(2017) Verena A. Neufeld et al.   JOURNAL OF CHEMICAL PHYSICS

Stochastic Self-Consistent Second-Order Green’s Function Method for Correlation Energies of Large Electronic Systems

(2017) Daniel Neuhauser et al.   Journal of Chemical Theory and Computation

Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids

(2017) James McClain et al.   Journal of Chemical Theory and Computation

Py SCF: the Python-based simulations of chemistry framework

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

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

(2016) Alicia Rae Welden et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Methods for large-scale density functional calculations on metallic systems

(2016) Jolyon Aarons 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

Accurate Exchange-Correlation Energies for the Warm Dense Electron Gas

(2016) Fionn D. Malone et al.   PHYSICAL REVIEW LETTERS

Ab InitioQuantum Monte Carlo Simulation of the Warm Dense Electron Gas in the Thermodynamic Limit

(2016) Tobias Dornheim et al.   PHYSICAL REVIEW LETTERS

The uniform electron gas

(2016) Pierre-François Loos et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Permutation blocking path integral Monte Carlo approach to the uniform electron gas at finite temperature

(2015) Tobias Dornheim 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

Ultrabright X-ray laser scattering for dynamic warm dense matter physics

(2015) L. B. Fletcher et al.   Nature Photonics

Permutation blocking path integral Monte Carlo: a highly efficient approach to the simulation of strongly degenerate non-ideal fermions

(2015) Tobias Dornheim et al.   NEW JOURNAL OF PHYSICS

First-principles equation of state of polystyrene and its effect on inertial confinement fusion implosions

(2015) S. X. Hu et al.   PHYSICAL REVIEW E

Fermionic path-integral Monte Carlo results for the uniform electron gas at finite temperature

(2015) V. S. Filinov et al.   PHYSICAL REVIEW E

Ab InitioThermodynamic Results for the Degenerate Electron Gas at Finite Temperature

(2015) T. Schoof et al.   PHYSICAL REVIEW LETTERS

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

Towards ab Initio Thermodynamics of the Electron Gas at Strong Degeneracy

(2014) T. Schoof et al.   CONTRIBUTIONS TO PLASMA PHYSICS

Superoperator coupled cluster method for nonequilibrium density matrix

(2014) Alan A Dzhioev et al.   Journal of Physics A-Mathematical and Theoretical

Progress in warm dense matter study with applications to planetology

(2014) Alessandra Benuzzi-Mounaix et al.   PHYSICA SCRIPTA

Density-matrix quantum Monte Carlo method

(2014) N. S. Blunt et al.   PHYSICAL REVIEW B

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

Exchange-correlation energy for the three-dimensional homogeneous electron gas at arbitrary temperature

(2013) Ethan W. Brown et al.   PHYSICAL REVIEW B

Uniform electron gas at finite temperatures

(2013) Travis Sjostrom et al.   PHYSICAL REVIEW B

Path-Integral Monte Carlo Simulation of the Warm Dense Homogeneous Electron Gas

(2013) Ethan W. Brown et al.   PHYSICAL REVIEW LETTERS

Superconductivity and the Pseudogap in the Two-Dimensional Hubbard Model

(2013) Emanuel Gull et al.   PHYSICAL REVIEW LETTERS

Configuration Path Integral Monte Carlo

(2011) T. Schoof et al.   CONTRIBUTIONS TO PLASMA PHYSICS

Thermophysical properties for shock compressed polystyrene

(2011) Cong Wang et al.   PHYSICS OF PLASMAS

Minimally Entangled Typical Quantum States at Finite Temperature

(2009) Steven R. White   PHYSICAL REVIEW LETTERS

Extreme states of matter on Earth and in space

(2009) Vladimir E Fortov   PHYSICS-USPEKHI

The Formation of Warm Dense Matter: Experimental Evidence for Electronic Bond Hardening in Gold

(2009) R. Ernstorfer et al.   SCIENCE