1k citations · 1.6k across the 9 of their papers we have counts for
9 papers
Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions
Yuri Alexeev, Maximilian Amsler, Paul Baity +124
Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of e…
Quantum-enhanced quantum Monte Carlo: an industrial view
Maximilian Amsler, Peter Deglmann, Matthias Degroote +10
In this work, we test a recently developed method to enhance classical auxiliary-field quantum Monte Carlo (AFQMC) calculations with quantum computers against examples from chemist…
Fast Neural Network Approach for Direct Covariant Forces Prediction in Complex Multi-Element Extended Systems
Jonathan P. Mailoa, Mordechai Kornbluth, Simon L. Batzner +5
Neural network force field (NNFF) is a method for performing regression on atomic structure-force relationships, bypassing expensive quantum mechanics calculation which prevents th…
Accelerated screening of thermoelectric materials by first-principles computations of electron-phonon scattering
Georgy Samsonidze, Boris Kozinsky
Recent discovery of new materials for thermoelectric energy conversion is enabled by efficient prediction of materials' performance from first-principles, without empirically fitte…
Electron-phonon-averaged approximation for first-principles computations of electron relaxation times and transport properties in semiconductor materials
Georgy Samsonidze, Boris Kozinsky
We present a simple and efficient approximation to the electron-phonon scattering rate suitable for high-throughput screening of candidate materials for thermoelectric devices, bas…
Insights and challenges of applying the method to transition metal oxides
Georgy Samsonidze, Cheol-Hwan Park, Boris Kozinsky
The ab initio method is considered as the most accurate approach for calculating the band gaps of semiconductors and insulators. Yet its application to transition metal oxides…
Electron-Phonon Interactions and the Intrinsic Electrical Resistivity of Graphene
Cheol-Hwan Park, Nicola Bonini, Thibault Sohier +5
We present a first-principles study of the temperature- and density-dependent intrinsic electrical resistivity of graphene. We use density-functional theory and density-functional…
Coulomb-hole summations and energies for GW calculations with limited number of empty orbitals: a modified static remainder approach
Jack Deslippe, Georgy Samsonidze, Manish Jain +2
Ab initio GW calculations are a standard method for computing the spectroscopic properties of many materials. The most computationally expensive part in conventional implementation…
BerkeleyGW: A Massively Parallel Computer Package for the Calculation of the Quasiparticle and Optical Properties of Materials and Nanostructures
Jack Deslippe, Georgy Samsonidze, David A. Strubbe +3
BerkeleyGW is a massively parallel computational package for electron excited-state properties that is based on the many-body perturbation theory employing the ab initio GW and GW…