Variational Monte Carlo (vmc) - Catalysis

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

Why is Hartree-Fock Important in Catalysis?

Which Industries Utilize These Types?

How Does Temperature Affect VLE in Catalytic Processes?

What are the Limitations of SIMS in Catalysis?

What Role Does Photocatalysis Play?

Why are Single Molecule Studies Important in Catalysis?

What are Electrochemical Sensors?

How Does Catalysis Reduce Reaction Time?

How Do Catalysts Influence Product Formation?

Why is this Initiative Important?

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