Diffusion quantum Monte Carlo and density functional calculations of the structural stability of bilayer arsenene

Layer-stacking effect on electronic structures of bilayer arsenene

(2017) Kui Mi et al.   EPL

Investigation of a Quantum Monte Carlo Protocol To Achieve High Accuracy and High-Throughput Materials Formation Energies

(2017) Kayahan Saritas et al.   Journal of Chemical Theory and Computation

Nature of Interlayer Binding and Stacking of sp–sp2 Hybridized Carbon Layers: A Quantum Monte Carlo Study

(2017) Hyeondeok Shin et al.   Journal of Chemical Theory and Computation

libvdwxc: a library for exchange–correlation functionals in the vdW-DF family

(2017) Ask Hjorth Larsen et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Noncovalent Interactions by Quantum Monte Carlo

(2016) Matúš Dubecký et al.   CHEMICAL REVIEWS

Direct Synthesis and Practical Bandgap Estimation of Multilayer Arsenene Nanoribbons

(2016) Hsu-Sheng Tsai et al.   CHEMISTRY OF MATERIALS

Nexus: A modular workflow management system for quantum simulation codes

(2016) Jaron T. Krogel   COMPUTER PHYSICS COMMUNICATIONS

Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo

(2016) Sam Azadi et al.   JOURNAL OF CHEMICAL PHYSICS

Diffusion quantum Monte Carlo study of martensitic phase transition energetics: The case of phosphorene

(2016) Kyle G. Reeves et al.   JOURNAL OF CHEMICAL PHYSICS

Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo

(2016) Juan A. Santana et al.   JOURNAL OF CHEMICAL PHYSICS

Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory

(2016) Daniel G. A. Smith et al.   Journal of Physical Chemistry Letters

Discovering correlated fermions using quantum Monte Carlo

(2016) Lucas K Wagner et al.   REPORTS ON PROGRESS IN PHYSICS

Strain engineering band gap, effective mass and anisotropic Dirac-like cone in monolayer arsenene

(2016) Can Wang et al.   AIP Advances

Atomically Thin Arsenene and Antimonene: Semimetal-Semiconductor and Indirect-Direct Band-Gap Transitions

(2015) Shengli Zhang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Manifestation of unexpected semiconducting properties in few-layer orthorhombic arsenene

(2015) Zhiya Zhang et al.   Applied Physics Express

Negative Poisson’s ratios in few-layer orthorhombic arsenic: First-principles calculations

(2015) Jianwei Han et al.   Applied Physics Express

Hydrogenated arsenenes as planar magnet and Dirac material

(2015) Shengli Zhang et al.   APPLIED PHYSICS LETTERS

Switching a Normal Insulator into a Topological Insulator via Electric Field with Application to Phosphorene

(2015) Qihang Liu et al.   NANO LETTERS

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

(2015) L. Shulenburger et al.   NANO LETTERS

Prediction of a two-dimensional crystalline structure of nitrogen atoms

(2015) V. Ongun Özçelik et al.   PHYSICAL REVIEW B

Arsenene: Two-dimensional buckled and puckered honeycomb arsenic systems

(2015) C. Kamal et al.   PHYSICAL REVIEW B

Single-layer crystalline phases of antimony: Antimonenes

(2015) O. Üzengi Aktürk et al.   PHYSICAL REVIEW B

Quantum Monte Carlo Calculation of the Binding Energy of Bilayer Graphene

(2015) E. Mostaani et al.   PHYSICAL REVIEW LETTERS

Indirect-direct band gap transition of two-dimensional arsenic layered semiconductors—cousins of black phosphorus

(2015) Kun Luo et al.   Science China-Physics Mechanics & Astronomy

Electronic properties of monolayer and bilayer arsenene under in-plain biaxial strains

(2015) Huawei Cao et al.   SUPERLATTICES AND MICROSTRUCTURES

Two-Dimensional Pnictogen Honeycomb Lattice: Structure, On-Site Spin-Orbit Coupling and Spin Polarization

(2015) Jason Lee et al.   Scientific Reports

Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility

(2014) Han Liu et al.   ACS Nano

van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions

(2014) Kristian Berland et al.   JOURNAL OF CHEMICAL PHYSICS

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

Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods

(2014) P. Ganesh et al.   Journal of Chemical Theory and Computation

Phosphorene as a Superior Gas Sensor: Selective Adsorption and Distinct I–V Response

(2014) Liangzhi Kou et al.   Journal of Physical Chemistry Letters

Tunable Transport Gap in Phosphorene

(2014) Saptarshi Das et al.   NANO LETTERS

Strain-Engineering the Anisotropic Electrical Conductance of Few-Layer Black Phosphorus

(2014) Ruixiang Fei et al.   NANO LETTERS

Phosphorene excites materials scientists

(2014) Eugenie Samuel Reich   NATURE

Black phosphorus field-effect transistors

(2014) Likai Li et al.   Nature Nanotechnology

Van der Waals interaction in a boron nitride bilayer

(2014) Cheng-Rong Hsing et al.   NEW JOURNAL OF PHYSICS

van der Waals density functional made accurate

(2014) Ikutaro Hamada   PHYSICAL REVIEW B

Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional

(2014) Kristian Berland et al.   PHYSICAL REVIEW B

Strain-Induced Gap Modification in Black Phosphorus

(2014) A. S. Rodin et al.   PHYSICAL REVIEW LETTERS

Negative poisson’s ratio in single-layer black phosphorus

(2014) Jin-Wu Jiang et al.   Nature Communications

Trends in Adsorption Characteristics of Benzene on Transition Metal Surfaces: Role of Surface Chemistry and van der Waals Interactions

(2013) Handan Yildirim et al.   Journal of Physical Chemistry C

Quantum Monte Carlo applied to solids

(2013) Luke Shulenburger et al.   PHYSICAL REVIEW B

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

Graphene Analogues of BN: Novel Synthesis and Properties

(2010) Angshuman Nag et al.   ACS Nano

Accelerating Quantum Monte Carlo Simulations of Real Materials on GPU Clusters

(2010) Kenneth Esler et al.   COMPUTING IN SCIENCE & ENGINEERING

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

Van der Waals density functional: An appropriate exchange functional

(2010) Valentino R. Cooper   PHYSICAL REVIEW B

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

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

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

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Two- and One-Dimensional Honeycomb Structures of Silicon and Germanium

(2009) S. Cahangirov et al.   PHYSICAL REVIEW LETTERS