Related references
Note: Only part of the references are listed.On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal-Containing Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules
James Shee et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Self-Energy Embedding Theory (SEET) for Periodic Systems
Alexander A. Rusakov et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Comparing many-body approaches against the helium atom exact solution
Jing Li et al.
SCIPOST PHYSICS (2019)
Stepping up to Summit
Jonathan Hines
COMPUTING IN SCIENCE & ENGINEERING (2018)
Phaseless Auxiliary-Field Quantum Monte Carlo on Graphical Processing Units
James Shee et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Spin-Unrestricted Self-Energy Embedding Theory
Lan Nguyen Tran et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)
Ab initio computations of molecular systems by the auxiliary-field quantum Monte Carlo method
Mario Motta et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)
Fast semistochastic heat-bath configuration interaction
Junhao Li et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Shape and energy consistent pseudopotentials for correlated electron systems
J. R. Trail et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
A new generation of effective core potentials for correlated calculations
M. Chandler Bennett et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Stochastic multi-reference perturbation theory with application to the linearized coupled cluster method
Guillaume Jeanmairet et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Communication: DFT treatment of strong correlation in 3d transition-metal diatomics
Erin R. Johnson et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Combining Internally Contracted States and Matrix Product States To Perform Multireference Perturbation Theory
Sandeep Sharma et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Generalized Self-Energy Embedding Theory
Tran Nguyen Lan et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
Narbe Mardirossian et al.
MOLECULAR PHYSICS (2017)
Finite temperature quantum embedding theories for correlated systems
Dominika Zgid et al.
NEW JOURNAL OF PHYSICS (2017)
Assessment of electronic structure methods for the determination of the ground spin states of Fe(II), Fe(III) and Fe(IV) complexes
Pragya Verma et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Helium Atom Excitations by the GW and Bethe-Salpeter Many-Body Formalism
Jing Li et al.
PHYSICAL REVIEW LETTERS (2017)
Combining theory and experiment in electrocatalysis: Insights into materials design
Zhi Wei Seh et al.
SCIENCE (2017)
Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods
Mario Motta et al.
PHYSICAL REVIEW X (2017)
Testing self-energy embedding theory in combination with GW
Tran Nguyen Lan et al.
PHYSICAL REVIEW B (2017)
Explicitly correlated coupled-cluster theory with Brueckner orbitals
David P. Tew
JOURNAL OF CHEMICAL PHYSICS (2016)
Quasi-degenerate perturbation theory using matrix product states
Sandeep Sharma et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Self-consistent second-order Green's function perturbation theory for periodic systems
Alexander A. Rusakov et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Diffusion Monte Carlo for Accurate Dissociation Energies of 3d Transition Metal Containing Molecules
Katharina Doblhoff-Dier et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Troubles in the Systematic Prediction of Transition Metal Thermochemistry with Contemporary Out-of-the-Box Methods
Yury Minenkov et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling
Adam A. Holmes et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Reproducibility in density functional theory calculations of solids
Kurt Lejaeghere et al.
SCIENCE (2016)
Toward Benchmarking in Catalysis Science: Best Practices, Challenges, and Opportunities
Thomas Bligaard et al.
ACS CATALYSIS (2016)
Correlated electron pseudopotentials for 3d-transition metals
J. R. Trail et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
The ab-initio density matrix renormalization group in practice
Roberto Olivares-Amaya et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Multireference linearized coupled cluster theory for strongly correlated systems using matrix product states
Sandeep Sharma et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Communication: Towards ab initio self-energy embedding theory in quantum chemistry
Tran Nguyen Lan et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn-Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?
Xuefei Xu et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
GW100: Benchmarking G0W0 for Molecular Systems
Michiel J. van Setten et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Accurate Ab Initio Calculation of Ionization Potentials of the First-Row Transition Metals with the Configuration-Interaction Quantum Monte Carlo Technique
Robert E. Thomas et al.
PHYSICAL REVIEW LETTERS (2015)
Strongly Constrained and Appropriately Normed Semilocal Density Functional
Jianwei Sun et al.
PHYSICAL REVIEW LETTERS (2015)
Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory
Jordan J. Phillips et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Pseudopotentials for correlated electron systems
J. R. Trail et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
The high-throughput highway to computational materials design
Stefano Curtarolo et al.
NATURE MATERIALS (2013)
Similarity of Scattering Rates in Metals Showing T-Linear Resistivity
J. A. N. Bruin et al.
SCIENCE (2013)
LIBXC: A library of exchange and correlation functionals for density functional theory
Miguel A. L. Marques et al.
COMPUTER PHYSICS COMMUNICATIONS (2012)
Spin-adapted density matrix renormalization group algorithms for quantum chemistry
Sandeep Sharma et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo
Deidre Cleland et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration
Henk Eshuis et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space
George H. Booth et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
QWalk: A quantum Monte Carlo program for electronic structure
Lucas K. Wagner et al.
JOURNAL OF COMPUTATIONAL PHYSICS (2009)
Energies of the first row atoms from quantum Monte Carlo
M. D. Brown et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Coupled-cluster theory in quantum chemistry
Rodney J. Bartlett et al.
REVIEWS OF MODERN PHYSICS (2007)
Hybrid functionals based on a screened Coulomb potential (vol 118, pg 8207, 2003)
Jochen Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry -: art. no. 044103
F Furche et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
All-electron self-consistent GW approximation:: Application to Si, MnO, and NiO -: art. no. 126406
SV Faleev et al.
PHYSICAL REVIEW LETTERS (2004)
Hybrid functionals based on a screened Coulomb potential
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Quantum Monte Carlo method using phase-free random walks with slater determinants
SW Zhang et al.
PHYSICAL REVIEW LETTERS (2003)
Quantum Monte Carlo simulations of solids
WMC Foulkes et al.
REVIEWS OF MODERN PHYSICS (2001)
Share Paper
