Accurate stress calculations based on numerical atomic orbital bases: Implementation and benchmarks

Disordered hyperuniformity in two-dimensional amorphous silica

(2020) Yu Zheng et al.   Science Advances

Retention and recycling of deuterium in liquid lithium-tin slab studied by first-principles molecular dynamics

(2020) Daye Zheng et al.   JOURNAL OF NUCLEAR MATERIALS

A DFT study of energetic and structural properties of a full turn of A-form DNA under relaxed and stretching conditions

(2019) Yue Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Diffusion coefficients of Mg isotopes in MgSiO 3 and Mg 2 SiO 4 melts calculated by first-principles molecular dynamics simulations

(2018) Xiaohui Liu et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

First-principles molecular dynamics study of deuterium diffusion in liquid tin

(2017) Xiaohui Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Large-scale ab initio simulations based on systematically improvable atomic basis

(2016) Pengfei Li et al.   COMPUTATIONAL MATERIALS SCIENCE

Optimization algorithm for the generation of ONCV pseudopotentials

(2015) Martin Schlipf et al.   COMPUTER PHYSICS COMMUNICATIONS

All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals

(2015) Franz Knuth et al.   COMPUTER PHYSICS COMMUNICATIONS

Optimized norm-conserving Vanderbilt pseudopotentials

(2013) D. R. Hamann   PHYSICAL REVIEW B

Systematically improvable optimized atomic basis sets forab initiocalculations

(2010) Mohan Chen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

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

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