101 citations · 169 across the 9 of their papers we have counts for
9 papers
jQMC: A JAX-based ab initio quantum Monte Carlo package designed for GPU-accelerated computing
Kousuke Nakano, Michele Casula
We present jQMC, a Python-based computational package for {\it ab initio} Quantum Monte Carlo (QMC) simulations, designed for modern GPU-accelerated computing environments. jQMC im…
Load-Balanced Diffusion Monte Carlo Method with Lattice Regularization
Kousuke Nakano, Sandro Sorella, Michele Casula
Ab initio quantum Monte Carlo (QMC) is a stochastic approach for solving the many-body Schrödinger equation without resorting to one-body approximations. QMC algorithms are readily…
Self-consistency error correction for accurate machine learning potentials from variational Monte Carlo
Giacomo Tenti, Kousuke Nakano, Michele Casula
Variational Monte Carlo (VMC) can be used to train accurate machine learning interatomic potentials (MLIPs), enabling molecular dynamics (MD) simulations of complex materials on ti…
Hydrogen liquid-liquid transition from first principles and machine learning
Giacomo Tenti, Bastian Jäckl, Kousuke Nakano +2
The molecular-to-atomic liquid-liquid transition (LLT) in high-pressure hydrogen is a fundamental topic touching domains from planetary science to materials modeling. Yet, the natu…
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer
Flaviano Della Pia, Benjamin X. Shi, Yasmine S. Al-Hamdani +30
Fixed-node diffusion quantum Monte Carlo (FN-DMC) is a widely-trusted many-body method for solving the Schrödinger equation, known for its reliable predictions of material and mole…
Efficient calculation of unbiased atomic forces in ab initio Variational Monte Carlo
Kousuke Nakano, Michele Casula, Giacomo Tenti
Ab initio quantum Monte Carlo (QMC) is a state-of-the-art numerical approach for evaluating accurate expectation values of many-body wavefunctions. However, one of the major drawba…
Exact special twist method for quantum Monte Carlo simulations
M. Dagrada, S. Karakuzu, V. L. Vildosola +2
We present a systematic investigation of the special twist method introduced by Rajagopal [ Phys. Rev. B 51, 10591 (1995) ] for reducing finite-size effects in co…
Geminal embedding scheme for optimal atomic basis set construction in correlated calculations
Sandro Sorella, Nicolas Devaux, Mario Dagrada +2
We introduce an efficient method to construct optimal and system adaptive basis sets for use in electronic structure and quantum Monte Carlo calculations. The method is based on an…
Low-energy models for correlated materials: bandwidth renormalization from Coulombic screening
M. Casula, Ph. Werner, L. Vaugier +3
We provide a prescription for constructing Hamiltonians representing the low energy physics of correlated electron materials with dynamically screened Coulomb interactions. The key…