Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond

Origins of structural and electronic transitions in disordered silicon

(2021) Volker L. Deringer et al.   NATURE

Methanol carbonylation over acid mordenite: Insights from ab initio molecular dynamics and machine learning thermodynamic perturbation theory

(2021) Monika Gešvandtnerová et al.   JOURNAL OF CATALYSIS

Hybrid localized graph kernel for machine learning energy‐related properties of molecules and solids

(2021) Bastien Casier et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Targeted Free Energy Perturbation Revisited: Accurate Free Energies from Mapped Reference Potentials

(2021) Andrea Rizzi et al.   Journal of Physical Chemistry Letters

Big-Data Science in Porous Materials: Materials Genomics and Machine Learning

(2020) Kevin Maik Jablonka et al.   CHEMICAL REVIEWS

Ab initio calculations of free energy of activation at multiple electronic structure levels made affordable: An effective combination of perturbation theory and machine learning

(2020) Tomas Bucko et al.   Journal of Chemical Theory and Computation

Targeted free energy estimation via learned mappings

(2020) Peter Wirnsberger et al.   JOURNAL OF CHEMICAL PHYSICS

Biofuel purification: Coupling experimental and theoretical investigations for efficient separation of phenol from aromatics by zeolites

(2020) Ibrahim Khalil et al.   CHEMICAL ENGINEERING JOURNAL

Ab initio screening of zeolite Y formulations for efficient adsorption of thiophene in presence of benzene

(2020) Etienne Paul Hessou et al.   APPLIED SURFACE SCIENCE

Bridging molecular dynamics and correlated wave-function methods for accurate finite-temperature properties

(2019) Dario Rocca et al.   PHYSICAL REVIEW MATERIALS

Chemical diversity in molecular orbital energy predictions with kernel ridge regression

(2019) Annika Stuke et al.   JOURNAL OF CHEMICAL PHYSICS

DScribe: Library of descriptors for machine learning in materials science

(2019) Lauri Himanen et al.   COMPUTER PHYSICS COMMUNICATIONS

Computing RPA Adsorption Enthalpies by Machine Learning Thermodynamic Perturbation Theory

(2019) Bilal Chehaibou et al.   Journal of Chemical Theory and Computation

The Convergence of Markov Chain Monte Carlo Methods: From the Metropolis Method to Hamiltonian Monte Carlo

(2018) Michael Betancourt   ANNALEN DER PHYSIK

Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics

(2018) Linfeng Zhang et al.   PHYSICAL REVIEW LETTERS

Towards exact molecular dynamics simulations with machine-learned force fields

(2018) Stefan Chmiela et al.   Nature Communications

Communication: A novel implementation to compute MP2 correlation energies without basis set superposition errors and complete basis set extrapolation

(2017) Anant Dixit et al.   JOURNAL OF CHEMICAL PHYSICS

Improving the Efficiency of Beyond-RPA Methods within the Dielectric Matrix Formulation: Algorithms and Applications to the A24 and S22 Test Sets

(2017) Anant Dixit et al.   Journal of Chemical Theory and Computation

Analytic Interatomic Forces in the Random Phase Approximation

(2017) Benjamin Ramberger et al.   PHYSICAL REVIEW LETTERS

Machine learning of accurate energy-conserving molecular force fields

(2017) Stefan Chmiela et al.   Science Advances

A DFT investigation of the adsorption of iodine compounds and water in H-, Na-, Ag-, and Cu- mordenite

(2016) Siwar Chibani et al.   JOURNAL OF CHEMICAL PHYSICS

Improving the accuracy of ground-state correlation energies within a plane-wave basis set: The electron-hole exchange kernel

(2016) Anant Dixit et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Machine learning potentials for atomistic simulations

(2016) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional

(2016) Jianwei Sun et al.   Nature Chemistry

Comparing molecules and solids across structural and alchemical space

(2016) Sandip De et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation

(2016) Haowei Peng et al.   Physical Review X

Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach

(2015) Raghunathan Ramakrishnan et al.   Journal of Chemical Theory and Computation

Accurate Adsorption Thermodynamics of Small Alkanes in Zeolites. Ab initio Theory and Experiment for H-Chabazite

(2015) GiovanniMaria Piccini et al.   Journal of Physical Chemistry C

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Molecular Dynamics, Monte Carlo Simulations, and Langevin Dynamics: A Computational Review

(2015) Eric Paquet et al.   Biomed Research International

Review of Monte Carlo Methods for the Prediction of Distributed Molecular and Morphological Polymer Properties

(2014) Dimitrios Meimaroglou et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Correlation energy within exact-exchange adiabatic connection fluctuation-dissipation theory: Systematic development and simple approximations

(2014) Nicola Colonna et al.   PHYSICAL REVIEW B

Adsorption isotherms and ideal selectivities of hydrogen sulfide and carbon dioxide over methane for the Si-CHA zeolite: comparison of carbon dioxide and methane adsorption with the all-silica DD3R zeolite

(2013) Hafez Maghsoudi et al.   ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY

Communication: Random phase approximation renormalized many-body perturbation theory

(2013) Jefferson E. Bates et al.   JOURNAL OF CHEMICAL PHYSICS

On representing chemical environments

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

Second-Order Møller–Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach

(2012) Mauro Del Ben et al.   Journal of Chemical Theory and Computation

Towards an exact description of electronic wavefunctions in real solids

(2012) George H. Booth et al.   NATURE

Extending the random-phase approximation for electronic correlation energies: The renormalized adiabatic local density approximation

(2012) Thomas Olsen et al.   PHYSICAL REVIEW B

Atom-centered symmetry functions for constructing high-dimensional neural network potentials

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections

(2010) Tomáš Bučko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Good Practices in Free-Energy Calculations

(2010) Andrew Pohorille et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Making the random phase approximation to electronic correlation accurate

(2009) Andreas Grüneis et al.   JOURNAL OF CHEMICAL PHYSICS

Second-order Mo̸ller–Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set

(2009) M. Marsman et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initioCalculation of van der Waals Bonded Molecular Crystals

(2009) Deyu Lu et al.   PHYSICAL REVIEW LETTERS

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes

(2009) Guillermo Román-Pérez et al.   PHYSICAL REVIEW LETTERS

Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications

(2008) Cesare Pisani et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory

(2008) Judith Harl et al.   PHYSICAL REVIEW B