Data-driven kinetic energy density fitting for orbital-free DFT: Linear vs Gaussian process regression

Semi-local machine-learned kinetic energy density functional demonstrating smooth potential energy curves

(2019) Junji Seino et al.   CHEMICAL PHYSICS LETTERS

Ab initio modeling and design of vanadia-based electrode materials for post-lithium batteries

(2019) Daniel Koch et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density

(2018) Junji Seino et al.   JOURNAL OF CHEMICAL PHYSICS

Neural networks vs Gaussian process regression for representing potential energy surfaces: A comparative study of fit quality and vibrational spectrum accuracy

(2018) Aditya Kamath et al.   JOURNAL OF CHEMICAL PHYSICS

Can exact conditions improve machine-learned density functionals?

(2018) Jacob Hollingsworth et al.   JOURNAL OF CHEMICAL PHYSICS

Orbital-free density functional theory for materials research

(2018) William C. Witt et al.   JOURNAL OF MATERIALS RESEARCH

Semilocal Pauli-Gaussian Kinetic Functionals for Orbital-Free Density Functional Theory Calculations of Solids

(2018) Lucian A. Constantin et al.   Journal of Physical Chemistry Letters

Orbital-free density functional theory simulation of collective dynamics coupling in liquid Sn

(2018) Beatriz G. del Rio et al.   JOURNAL OF CHEMICAL PHYSICS

Insertion of Mono- vs. Bi- vs. Trivalent Atoms in Prospective Active Electrode Materials for Electrochemical Batteries: An ab Initio Perspective

(2017) Vadym Kulish et al.   Energies

The role of weak interactions in characterizing peptide folding preferences using a QTAIM interpretation of the Ramachandran plot (ϕ-ψ)

(2017) Roya Momen et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Globally-Optimized Local Pseudopotentials for (Orbital-Free) Density Functional Theory Simulations of Liquids and Solids

(2017) Beatriz G. del Rio et al.   Journal of Chemical Theory and Computation

Prediction and characterization of an Mg-Al intermetallic compound with potentially improved ductility via orbital-free and Kohn-Sham density functional theory

(2017) Houlong L Zhuang et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Exploration of the forbidden regions of the Ramachandran plot (ϕ-ψ) with QTAIM

(2017) Roya Momen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Bypassing the Kohn-Sham equations with machine learning

(2017) Felix Brockherde et al.   Nature Communications

Recent developments in the ABINIT software package

(2016) X. Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

Petascale Orbital-Free Density Functional Theory Enabled by Small-Box Algorithms

(2016) Mohan Chen et al.   Journal of Chemical Theory and Computation

Kinetic Energy of Hydrocarbons as a Function of Electron Density and Convolutional Neural Networks

(2016) Kun Yao et al.   Journal of Chemical Theory and Computation

Understanding the difference in cohesive energies between alpha and beta tin in DFT calculations

(2016) Fleur Legrain et al.   AIP Advances

Elastic and Thermodynamic Properties of Complex Mg-Al Intermetallic Compounds via Orbital-Free Density Functional Theory

(2016) Houlong Zhuang et al.   Physical Review Applied

Highly accurate local pseudopotentials of Li, Na, and Mg for orbital free density functional theory

(2015) Fleur Legrain et al.   CHEMICAL PHYSICS LETTERS

Understanding machine-learned density functionals

(2015) Li Li et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Understanding kernel ridge regression: Common behaviors from simple functions to density functionals

(2015) Kevin Vu et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Aluminum doping improves the energetics of lithium, sodium, and magnesium storage in silicon: A first-principles study

(2015) Fleur Legrain et al.   JOURNAL OF POWER SOURCES

Accurate and efficient linear scaling DFT calculations with universal applicability

(2015) Stephan Mohr et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Neural network-based approaches for building high dimensional and quantum dynamics-friendly potential energy surfaces

(2014) Sergei Manzhos et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Orbital-free density functional theory study of crystalline Li–Si alloys

(2014) Junchao Xia et al.   JOURNAL OF POWER SOURCES

Orbital-free bond breaking via machine learning

(2013) John C. Snyder et al.   JOURNAL OF CHEMICAL PHYSICS

Laplacian-Level Kinetic Energy Approximations Based on the Fourth-Order Gradient Expansion: Global Assessment and Application to the Subsystem Formulation of Density Functional Theory

(2013) Savio Laricchia et al.   Journal of Chemical Theory and Computation

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

Finding Density Functionals with Machine Learning

(2012) John C. Snyder et al.   PHYSICAL REVIEW LETTERS

VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

(2011) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Calculations for millions of atoms with density functional theory: linear scaling shows its potential

(2010) D R Bowler et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Nonlocal orbital-free kinetic energy density functional for semiconductors

(2010) Chen Huang et al.   PHYSICAL REVIEW B

ABINIT: First-principles approach to material and nanosystem properties

(2009) X. Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

Structure and motion at the liquid-vapor interface of some interalkali binary alloys: An orbital-free ab initio study

(2009) David J. González et al.   JOURNAL OF CHEMICAL PHYSICS

Transferable local pseudopotentials for magnesium, aluminum and silicon

(2008) Chen Huang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS