Ab initio calculation of real solids via neural network ansatz
Neural networks have been applied to tackle many-body electron correlations for small
molecules and physical models in recent years. Here we propose an architecture that …
molecules and physical models in recent years. Here we propose an architecture that …
Fault-tolerant quantum simulation of materials using Bloch orbitals
The simulation of chemistry is among the most promising applications of quantum
computing. However, most prior work exploring algorithms for block encoding, time evolving …
computing. However, most prior work exploring algorithms for block encoding, time evolving …
A shortcut to the thermodynamic limit for quantum many-body calculations of metals
Computationally efficient and accurate quantum mechanical approximations to solve the
many-electron Schrödinger equation are crucial for computational materials science …
many-electron Schrödinger equation are crucial for computational materials science …
Fast and accurate quantum Monte Carlo for molecular crystals
Computer simulation plays a central role in modern-day materials science. The utility of a
given computational approach depends largely on the balance it provides between …
given computational approach depends largely on the balance it provides between …
Phase diagram of hydrogen and a hydrogen-helium mixture at planetary conditions by Quantum Monte Carlo simulations
Understanding planetary interiors is directly linked to our ability of simulating exotic quantum
mechanical systems such as hydrogen (H) and hydrogen-helium (H-He) mixtures at high …
mechanical systems such as hydrogen (H) and hydrogen-helium (H-He) mixtures at high …
Carbon nanotubes as excitonic insulators
Abstract Fifty years ago Walter Kohn speculated that a zero-gap semiconductor might be
unstable against the spontaneous generation of excitons–electron–hole pairs bound …
unstable against the spontaneous generation of excitons–electron–hole pairs bound …
Nematic metal in a multivalley electron gas: Variational Monte Carlo analysis and application to AlAs
The two-dimensional electron gas is of fundamental importance in quantum many-body
physics. We study a minimal extension of this model with C 4 (as opposed to full rotational) …
physics. We study a minimal extension of this model with C 4 (as opposed to full rotational) …
The role of electron correlations in the electronic structure of putative Chern magnet TbMn6Sn6
A member of the RMn6Sn6 rare-earth family materials, TbMn6Sn6, recently showed
experimental signatures of the realization of a quantum-limit Chern magnet. In this work, we …
experimental signatures of the realization of a quantum-limit Chern magnet. In this work, we …
Superconductivity, charge-density waves, antiferromagnetism, and phase separation in the Hubbard-Holstein model
By using variational wave functions and quantum Monte Carlo techniques, we investigate
the interplay between electron-electron and electron-phonon interactions in the two …
the interplay between electron-electron and electron-phonon interactions in the two …
Correlation-driven dimerization and topological gap opening in isotropically strained graphene
The phase diagram of isotropically expanded graphene cannot be correctly predicted by
ignoring either electron correlations, or mobile carbons, or the effect of applied stress, as …
ignoring either electron correlations, or mobile carbons, or the effect of applied stress, as …