Variational Monte Carlo (vmc) - Nanotechnology

Relevant Publications

Improved optimization for the neural-network quantum states and tests on the chromium dimer.

Issue Release: 2024

Force and stress calculations with a neural-network wave function for solids.

Issue Release: 2024

An Improved Penalty-Based Excited-State Variational Monte Carlo Approach with Deep-Learning Ansatzes.

Issue Release: 2024

Performance assessment of the effective core potentials under the fermionic neural network: First and second row elements.

Issue Release: 2024

X marks the spot: Accurate energies from intersecting extrapolations of continuum quantum Monte Carlo data.

Issue Release: 2024

Second-order optimization strategies for neural network quantum states.

Issue Release: 2024

A Nonstochastic Optimization Algorithm for Neural-Network Quantum States.

Issue Release: 2023

Towards structural optimization of gold nanoclusters with quantum Monte Carlo.

Issue Release: 2023

Toward Compact Selected Configuration Interaction Wave Functions with Quantum Monte Carlo─A Case Study of C.

Issue Release: 2023

Towards the ground state of molecules via diffusion Monte Carlo on neural networks.

Issue Release: 2023

Evaluation of the excitation spectra with diffusion Monte Carlo on an auxiliary bosonic ground state.

Issue Release: 2023

Toward Chemical Accuracy Using the Jastrow Correlated Antisymmetrized Geminal Power .

Issue Release: 2023

Feed-forward neural network based variational wave function for the fermionic Hubbard model in one dimension.

Issue Release: 2022

Space-warp coordinate transformation for efficient ionic force calculations in quantum Monte Carlo.

Issue Release: 2022

Correlated Wave Functions for Electron-Positron Interactions in Atoms and Molecules.

Issue Release: 2022

Interatomic force from neural network based variational quantum Monte Carlo.

Issue Release: 2022

Excited-State Geometry Optimization of Small Molecules with Many-Body Green\'s Functions Theory.

Issue Release: 2021

Neural-Network Quantum States for Spin-1 Systems: Spin-Basis and Parameterization Effects on Compactness of Representations.

Issue Release: 2021

A pathway toward high-throughput quantum Monte Carlo simulations for alloys: A case study of two-dimensional (2D) GaSSe.

Issue Release: 2021

Reliable radical stabilization energies from diffusion Monte Carlo calculations.

Issue Release: 2020

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