QMeCha: quantum Monte Carlo package for fermions in embedding environments
Fuente:
arXiv
Saved in:
| Main Authors: | Barborini, Matteo, Charry, Jorge, Ditte, Matej, Leventis, Andronikos, Kafanas, Georgios, Tkatchenko, Alexandre |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Two Protons, Two Positrons, and Four Electrons: Covalent Bond with van der Waals Characteristics
by: Charry, Jorge, et al.
Published: (2026)
by: Charry, Jorge, et al.
Published: (2026)
Accurate quantum Monte Carlo forces for machine-learned force fields: Ethanol as a benchmark
by: Slootman, Emiel, et al.
Published: (2024)
by: Slootman, Emiel, et al.
Published: (2024)
Quantum Field Approaches to Chemical Systems
by: Karimpour, Reza, et al.
Published: (2026)
by: Karimpour, Reza, et al.
Published: (2026)
A Transferable Model of Molecular Exchange-Repulsion Interaction from Anisotropic Valence Density Overlap
by: Wing, Dahvyd, et al.
Published: (2025)
by: Wing, Dahvyd, et al.
Published: (2025)
Are Molecules Magical? Non-Stabilizerness in Molecular Bonding
by: Sarkis, Matthieu, et al.
Published: (2025)
by: Sarkis, Matthieu, et al.
Published: (2025)
QMe14S, A Comprehensive and Efficient Spectral Dataset for Small Organic Molecules
by: Yuan, Mingzhi, et al.
Published: (2025)
by: Yuan, Mingzhi, et al.
Published: (2025)
Deep quantum Monte Carlo approach for polaritonic chemistry
by: Tang, Yifan, et al.
Published: (2025)
by: Tang, Yifan, et al.
Published: (2025)
NNQS-AFQMC: Neural network quantum states enhanced fermionic quantum Monte Carlo
by: Xiao, Zhi-Yu, et al.
Published: (2025)
by: Xiao, Zhi-Yu, et al.
Published: (2025)
Reweighting scheme for the calculation of grand-canonical expectation values in quantum Monte Carlo simulations with a fermion sign problem
by: Hamann, Paul, et al.
Published: (2025)
by: Hamann, Paul, et al.
Published: (2025)
How Atoms Interact Within Molecules
by: Kabylda, Adil, et al.
Published: (2026)
by: Kabylda, Adil, et al.
Published: (2026)
Partitioning the electronic wave function using deep variational Monte Carlo
by: Mezera, Matěj, et al.
Published: (2025)
by: Mezera, Matěj, et al.
Published: (2025)
Excited states in auxiliary field quantum Monte Carlo
by: Mahajan, Ankit, et al.
Published: (2025)
by: Mahajan, Ankit, et al.
Published: (2025)
aims-PAX: Parallel Active eXploration for the automated construction of Machine Learning Force Fields
by: Henkes, Tobias, et al.
Published: (2025)
by: Henkes, Tobias, et al.
Published: (2025)
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer
by: Della Pia, Flaviano, et al.
Published: (2025)
by: Della Pia, Flaviano, et al.
Published: (2025)
Method-independent cusps for atomic orbitals in quantum Monte Carlo
by: Quady, Trine Kay, et al.
Published: (2024)
by: Quady, Trine Kay, et al.
Published: (2024)
Machine-Learned Electrostatic Potentials for Accurate Hydration Free Energy Calculations
by: Hilfiker, Mathias, et al.
Published: (2025)
by: Hilfiker, Mathias, et al.
Published: (2025)
Towards Linearly Scaling and Chemically Accurate Global Machine Learning Force Fields for Large Molecules
by: Kabylda, Adil, et al.
Published: (2022)
by: Kabylda, Adil, et al.
Published: (2022)
Auxiliary-field quantum Monte Carlo method with quantum selected configuration interaction
by: Yoshida, Yuichiro, et al.
Published: (2025)
by: Yoshida, Yuichiro, et al.
Published: (2025)
Evaluating a quantum-classical quantum Monte Carlo algorithm with Matchgate shadows
by: Huang, Benchen, et al.
Published: (2024)
by: Huang, Benchen, et al.
Published: (2024)
QCell: Comprehensive Quantum-Mechanical Dataset Spanning Diverse Biomolecular Fragments
by: Kabylda, Adil, et al.
Published: (2025)
by: Kabylda, Adil, et al.
Published: (2025)
Electron-pair densities with time-dependent quantum Monte-Carlo
by: Christov, Ivan P.
Published: (2013)
by: Christov, Ivan P.
Published: (2013)
Solvation effects on halides core spectra with Multilevel Real-Time quantum embedding
by: B., Jessica A. Martinez, et al.
Published: (2024)
by: B., Jessica A. Martinez, et al.
Published: (2024)
Systematic improvement of trial states in phaseless auxiliary-field quantum Monte Carlo
by: Kjønstad, Eirik F., et al.
Published: (2025)
by: Kjønstad, Eirik F., et al.
Published: (2025)
A CPD-enabled low-scaling environment solver in a coupled cluster based static quantum embedding theory
by: Pierce, Karl, et al.
Published: (2026)
by: Pierce, Karl, et al.
Published: (2026)
Phaseless auxiliary-field quantum Monte Carlo method for cavity-QED matter systems
by: Weber, Lukas, et al.
Published: (2024)
by: Weber, Lukas, et al.
Published: (2024)
MBD-ML: Many-body dispersion from machine learning for molecules and materials
by: Moerman, Evgeny, et al.
Published: (2026)
by: Moerman, Evgeny, et al.
Published: (2026)
Optimizing excited states in quantum Monte Carlo: A reassessment of double excitations
by: Shepard, Stuart, et al.
Published: (2025)
by: Shepard, Stuart, et al.
Published: (2025)
Deep learning quantum Monte Carlo for solids
by: Qian, Yubing, et al.
Published: (2024)
by: Qian, Yubing, et al.
Published: (2024)
Auxiliary field quantum Monte Carlo at the basis set limit: application to lattice constants
by: Humer, Moritz, et al.
Published: (2026)
by: Humer, Moritz, et al.
Published: (2026)
A quantum computing approach to fixed-node Monte Carlo using classical shadows
by: Blunt, Nick S., et al.
Published: (2024)
by: Blunt, Nick S., et al.
Published: (2024)
Analyzing Atomic Interactions in Molecules as Learned by Neural Networks
by: Esders, Malte, et al.
Published: (2024)
by: Esders, Malte, et al.
Published: (2024)
Extended system-bath entanglement theorem for multiple bosonic or fermionic environments
by: Su, Yu, et al.
Published: (2024)
by: Su, Yu, et al.
Published: (2024)
Quantum-Accurate Conformational Stabilities and Vibrational Dynamics in Molecules and Proteins with Machine-Learned Force Fields
by: Suárez-Dou, Sergio, et al.
Published: (2026)
by: Suárez-Dou, Sergio, et al.
Published: (2026)
Can phaseless auxiliary-field quantum Monte Carlo with broken symmetry trials describe iron-sulfur clusters?
by: Kjønstad, Eirik F., et al.
Published: (2026)
by: Kjønstad, Eirik F., et al.
Published: (2026)
MLQD: A package for machine learning-based quantum dissipative dynamics
by: Ullah, Arif, et al.
Published: (2023)
by: Ullah, Arif, et al.
Published: (2023)
X marks the spot: accurate energies from intersecting extrapolations of continuum quantum Monte Carlo data
by: Hosseini, Seyed Mohammadreza, et al.
Published: (2024)
by: Hosseini, Seyed Mohammadreza, et al.
Published: (2024)
High temperature melting of dense molecular hydrogen from machine-learning interatomic potentials trained on quantum Monte Carlo
by: Goswami, Shubhang, et al.
Published: (2024)
by: Goswami, Shubhang, et al.
Published: (2024)
Reducing the time-step errors in diffusion Monte Carlo
by: Anderson, Tyler A., et al.
Published: (2023)
by: Anderson, Tyler A., et al.
Published: (2023)
$Δ$-Machine Learning to Elevate DFT-based Potentials and a Force Field to the CCSD(T) Level Illustrated for Ethanol
by: Nandi, Apurba, et al.
Published: (2024)
by: Nandi, Apurba, et al.
Published: (2024)
Rapidly convergent quantum Monte Carlo using a Chebyshev projector
by: Zhao, Zijun, et al.
Published: (2024)
by: Zhao, Zijun, et al.
Published: (2024)
Similar Items
-
Two Protons, Two Positrons, and Four Electrons: Covalent Bond with van der Waals Characteristics
by: Charry, Jorge, et al.
Published: (2026) -
Accurate quantum Monte Carlo forces for machine-learned force fields: Ethanol as a benchmark
by: Slootman, Emiel, et al.
Published: (2024) -
Quantum Field Approaches to Chemical Systems
by: Karimpour, Reza, et al.
Published: (2026) -
A Transferable Model of Molecular Exchange-Repulsion Interaction from Anisotropic Valence Density Overlap
by: Wing, Dahvyd, et al.
Published: (2025) -
Are Molecules Magical? Non-Stabilizerness in Molecular Bonding
by: Sarkis, Matthieu, et al.
Published: (2025)