483 citations · 9.8k across the 155 of their papers we have counts for
159 papers
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…
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…
Beyond single-reference fixed-node approximation in ab initio Diffusion Monte Carlo using antisymmetrized geminal power applied to systems with hundreds of electrons
Kousuke Nakano, Sandro Sorella, Dario Alfè +1
Diffusion Monte Carlo (DMC) is an exact technique to project out the ground state (GS) of a Hamiltonian. Since the GS is always bosonic, in fermionic systems the projection needs t…
TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods
Kousuke Nakano, Oto Kohulák, Abhishek Raghav +2
TurboGenius is an open-source Python package designed to fully control ab initio quantum Monte Carlo (QMC) jobs using a Python script, which allows one to perform high-throughput c…
A Jastrow wave function for the spin-1 Heisenberg chain: the string order revealed by the mapping to the classical Coulomb gas
Davide Piccioni, Christian Apostoli, Federico Becca +4
We show that a two-body Jastrow wave function is able to capture the ground-state properties of the antiferromagnetic Heisenberg chain with the single-ion anisotropy term, in…
TREXIO: A File Format and Library for Quantum Chemistry
Evgeny Posenitskiy, Vijay Gopal Chilkuri, Abdallah Ammar +13
TREXIO is an open-source file format and library developed for the storage and manipulation of data produced by quantum chemistry calculations. It is designed with the goal of prov…