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

Paolo Giannozzi, Stefano Baroni, Nicola Bonini, +30

Journal of Physics Condensed Matter

EngineeringMaterial SimulationComputational ChemistryElectronic StructureQuantum Computing +17

Unified Approach for Molecular Dynamics and Density-Functional Theory

Roberto Car, Michele Parrinello

Physical Review Letters

Molecular SolidCrystalline SiliconEngineeringPhysicsNatural Sciences +13

Raman Spectra of Graphite Oxide and Functionalized Graphene Sheets

Konstantin N. Kudin, Bulent Ozbas, Hannes C. Schniepp, +3

Nano Letters

Materials ScienceGraphene NanomeshesEngineeringSp2 Carbon RibbonsCarbon-based Material +9

Single Sheet Functionalized Graphene by Oxidation and Thermal Expansion of Graphite

Michael McAllister, Je-Luen Li, Douglas H. Adamson, +8

Chemistry of Materials

Materials ScienceGraphene NanomeshesThermal Expansion MechanismEngineeringCarbon-based Material +10

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

Linfeng Zhang, Jiequn Han, Roberto Car, +1

Physical Review Letters

Accurate and Efficient Method for Many-Body van der Waals Interactions

Alexandre Tkatchenko, Robert A. DiStasio, Roberto Car, +1

Physical Review Letters

Many-body Vdw EnergyEngineeringEfficient MethodComputational ChemistryVibronic Interaction +14

Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials

Kari Laasonen, Alfredo Pasquarello, Roberto Car, +2

Physical review. B, Condensed matter

EngineeringComputational ChemistryUltrasoft PseudopotentialsChemistryElectronic Structure +14

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

Paolo Giannozzi, Stefano Baroni, Nicolao Bonini, +23

SPIRE - Sciences Po Institutional REpository

Theory of Quantum Annealing of an Ising Spin Glass

Giuseppe E. Santoro, Roman Martoňák, Erio Tosatti, +1

Science

‘‘<i>Ab</i> <i>initio</i>’’ liquid water

Kari Laasonen, Michiel Sprik, Michele Parrinello, +1

The Journal of Chemical Physics

Quantum LiquidEngineeringLiquid-liquid FlowComputational ChemistryChemistry +14