Quantum Monte Carlo benchmarking of large noncovalent complexes in the L7 benchmark set

QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo

(2020) P. R. C. Kent et al.   JOURNAL OF CHEMICAL PHYSICS

Competition between Hückel’s Rule and Jahn–Teller Distortion in Small Carbon Rings: A Quantum Monte Carlo Study

(2020) Iuegyun Hong et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate and Efficient ab Initio Calculations for Supramolecular Complexes: Symmetry-Adapted Perturbation Theory with Many-Body Dispersion

(2019) Kevin Carter-Fenk et al.   Journal of Physical Chemistry Letters

A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions

(2019) Guangming Wang et al.   JOURNAL OF CHEMICAL PHYSICS

A data ecosystem to support machine learning in materials science

(2019) Ben Blaiszik et al.   MRS Communications

B97-3c: A revised low-cost variant of the B97-D density functional method

(2018) Jan Gerit Brandenburg et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarking several van der Waals dispersion approaches for the description of intermolecular interactions

(2018) Julien Claudot et al.   JOURNAL OF CHEMICAL PHYSICS

Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes

(2018) Anthony Scemama et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes

(2018) Suhwan Song et al.   Journal of Chemical Theory and Computation

QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids

(2018) Jeongnim Kim et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Fast and accurate quantum Monte Carlo for molecular crystals

(2018) Andrea Zen et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Explicitly correlated local coupled-cluster methods using pair natural orbitals

(2018) Qianli Ma et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

A new generation of effective core potentials from correlated calculations: 2nd row elements

(2018) M. Chandler Bennett et al.   JOURNAL OF CHEMICAL PHYSICS

Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy

(2017) Yasmine S. Al-Hamdani et al.   JOURNAL OF CHEMICAL PHYSICS

A new generation of effective core potentials for correlated calculations

(2017) M. Chandler Bennett et al.   JOURNAL OF CHEMICAL PHYSICS

Single-reference coupled cluster theory for multi-reference problems

(2017) Johannes T. Margraf et al.   JOURNAL OF CHEMICAL PHYSICS

SparseMaps—A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals

(2017) Fabijan Pavošević et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate barrier heights using diffusion Monte Carlo

(2017) Kittithat Krongchon et al.   JOURNAL OF CHEMICAL PHYSICS

Noncovalent Interactions by Fixed-Node Diffusion Monte Carlo: Convergence of Nodes and Energy Differences vs Gaussian Basis-Set Size

(2017) Matúš Dubecký   Journal of Chemical Theory and Computation

Partnering dispersion corrections with modern parameter-free double-hybrid density functionals

(2017) J. C. Sancho-García et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Py SCF: the Python-based simulations of chemistry framework

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

Electronic properties of doped and defective NiO: A quantum Monte Carlo study

(2017) Hyeondeok Shin et al.   PHYSICAL REVIEW MATERIALS

The Materials Data Facility: Data Services to Advance Materials Science Research

(2016) B. Blaiszik et al.   JOM

Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule

(2016) Michel Caffarel et al.   JOURNAL OF CHEMICAL PHYSICS

Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization

(2015) Anders S. Christensen et al.   JOURNAL OF CHEMICAL PHYSICS

Comprehensive Benchmark of Association (Free) Energies of Realistic Host–Guest Complexes

(2015) Rebecca Sure et al.   Journal of Chemical Theory and Computation

Accurate Treatment of Large Supramolecular Complexes by Double-Hybrid Density Functionals Coupled with Nonlocal van der Waals Corrections

(2015) Joaquín Calbo et al.   Journal of Chemical Theory and Computation

The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus

(2015) L. Shulenburger et al.   NANO LETTERS

Electronic origin of the volume collapse in cerium

(2015) N. Devaux et al.   PHYSICAL REVIEW B

Cohesion energetics of carbon allotropes: Quantum Monte Carlo study

(2014) Hyeondeok Shin et al.   JOURNAL OF CHEMICAL PHYSICS

Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions

(2014) Anouar Benali et al.   Journal of Chemical Theory and Computation

Benchmarking Quantum Chemical Methods for the Calculation of Molecular Dipole Moments and Polarizabilities

(2014) A. Leif Hickey et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum chemistry structures and properties of 134 kilo molecules

(2014) Raghunathan Ramakrishnan et al.   Scientific Data

Types of single particle symmetry breaking in transition metal oxides due to electron correlation

(2013) Lucas K. Wagner   JOURNAL OF CHEMICAL PHYSICS

Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals

(2013) Anthony M. Reilly et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy

(2013) Matúš Dubecký et al.   Journal of Chemical Theory and Computation

Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes

(2013) Robert Sedlak et al.   Journal of Chemical Theory and Computation

Quantum Monte Carlo applied to solids

(2013) Luke Shulenburger et al.   PHYSICAL REVIEW B

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

(2012) Stefan Grimme   CHEMISTRY-A EUROPEAN JOURNAL

A benchmark for non-covalent interactions in solids

(2012) A. Otero-de-la-Roza et al.   JOURNAL OF CHEMICAL PHYSICS

Multideterminant Wave Functions in Quantum Monte Carlo

(2012) Miguel A. Morales et al.   Journal of Chemical Theory and Computation

Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems

(2012) Victor G. Ruiz et al.   PHYSICAL REVIEW LETTERS

Quantum Monte Carlo and Related Approaches

(2011) Brian M. Austin et al.   CHEMICAL REVIEWS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

“Mindless” DFT Benchmarking

(2009) Martin Korth et al.   Journal of Chemical Theory and Computation

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS