Fate of density functional theory in the study of high-pressure solid hydrogen

Classical and quantum ordering of protons in cold solid hydrogen under megabar pressures

(2013) Xin-Zheng Li et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Nuclear Quantum Effects and Nonlocal Exchange-Correlation Functionals Applied to Liquid Hydrogen at High Pressure

(2013) Miguel A. Morales et al.   PHYSICAL REVIEW LETTERS

Absence of metallization in solid molecular hydrogen

(2012) S. Azadi et al.   JETP LETTERS

A fresh look at dense hydrogen under pressure. II. Chemical and physical models aiding our understanding of evolving H–H separations

(2012) Vanessa Labet et al.   JOURNAL OF CHEMICAL PHYSICS

A fresh look at dense hydrogen under pressure. III. Two competing effects and the resulting intra-molecular H-H separation in solid hydrogen under pressure

(2012) Vanessa Labet et al.   JOURNAL OF CHEMICAL PHYSICS

A fresh look at dense hydrogen under pressure. IV. Two structural models on the road from paired to monatomic hydrogen, via a possible non-crystalline phase

(2012) Vanessa Labet et al.   JOURNAL OF CHEMICAL PHYSICS

Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters

(2012) M. J. Gillan et al.   JOURNAL OF CHEMICAL PHYSICS

A fresh look at dense hydrogen under pressure. I. An introduction to the problem, and an index probing equalization of H–H distances

(2012) Vanessa Labet et al.   JOURNAL OF CHEMICAL PHYSICS

Room-temperature structures of solid hydrogen at high pressures

(2012) Hanyu Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Synchrotron Infrared Measurements of Dense Hydrogen to 360 GPa

(2012) Chang-Sheng Zha et al.   PHYSICAL REVIEW LETTERS

The properties of hydrogen and helium under extreme conditions

(2012) Jeffrey M. McMahon et al.   REVIEWS OF MODERN PHYSICS

How Evolutionary Crystal Structure Prediction Works—and Why

(2011) Artem R. Oganov et al.   ACCOUNTS OF CHEMICAL RESEARCH

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

Ab initiorandom structure searching

(2011) Chris J Pickard et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Conductive dense hydrogen

(2011) M. I. Eremets et al.   NATURE MATERIALS

Ground-State Structures of Atomic Metallic Hydrogen

(2011) Jeffrey M. McMahon et al.   PHYSICAL REVIEW LETTERS

Systematically convergent method for accurate total energy calculations with localized atomic orbitals

(2010) S. Azadi et al.   PHYSICAL REVIEW B

Evidence from x-ray diffraction of orientational ordering in phase III of solid hydrogen at pressures up to 183 GPa

(2010) Yuichi Akahama et al.   PHYSICAL REVIEW B

yambo: An ab initio tool for excited state calculations

(2009) Andrea Marini et al.   COMPUTER PHYSICS COMMUNICATIONS

Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: The importance of monomer deformations

(2009) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Novel High Pressure Structures of Polymeric Nitrogen

(2009) Yanming Ma et al.   PHYSICAL REVIEW LETTERS

Novel Structures and Superconductivity of Silane under Pressure

(2009) Miguel Martinez-Canales et al.   PHYSICAL REVIEW LETTERS