436 citations · 4.1k across the 67 of their papers we have counts for
67 papers
Nonempirical Range-Separated Hybrid Functional with Spatially Dependent Screened Exchange
Jiawei Zhan, Marco Govoni, Giulia Galli
Electronic structure calculations based on Density Functional Theory have successfully predicted numerous ground state properties of a variety of molecules and materials. However,…
Thermal Conductivity of Water at Extreme Conditions
Cunzhi Zhang, Marcello Puligheddu, Linfeng Zhang +2
Measuring the thermal conductivity () of water at extreme conditions is a challenging task and few experimental data are available. We predict for temperatures and pressures…
Quantum vibronic effects on the electronic properties of molecular crystals
Arpan Kundu, Giulia Galli
We present a study of molecular crystals, focused on the effect of nuclear quantum motion and anharmonicity on their electronic properties. We consider a system composed of relativ…
Decoherence of Nuclear Spins in the Proximity of Nitrogen Vacancy Centers in Diamond
Mykyta Onizhuk, Giulia Galli
Nuclear spins in the proximity of electronic spin defects in solids are promising platforms for quantum information processing due to their ability to preserve quantum states for a…
Quantum simulations of Fermionic Hamiltonians with efficient encoding and ansatz schemes
Benchen Huang, Nan Sheng, Marco Govoni +1
We propose a computational protocol for quantum simulations of Fermionic Hamiltonians on a quantum computer, enabling calculations which were previously not feasible with conventio…
Roadmap on Electronic Structure Codes in the Exascale Era
Vikram Gavini, Stefano Baroni, Volker Blum +38
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state…