Selectively enabling linear combination of atomic orbital coefficients to improve linear method optimizations in variational Monte Carlo
Fuente:
arXiv
Saved in:
| Main Authors: | Quady, Trine Kay, Neuscamman, Eric |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
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)
Aufbau suppressed coupled cluster as a post-linear-response method
by: Quady, Trine Kay, et al.
Published: (2025)
by: Quady, Trine Kay, et al.
Published: (2025)
Approximating Hartree-Fock theory via an efficiently local reformulation
by: Quady, Trine Kay, et al.
Published: (2026)
by: Quady, Trine Kay, et al.
Published: (2026)
Reducing the Cost of Energy Differences in Variational Monte Carlo with Spotlight Sampling
by: Bumann, Sonja, et al.
Published: (2025)
by: Bumann, Sonja, et al.
Published: (2025)
Fast and Accurate Charge Transfer Excitations via Nested Aufbau Suppressed Coupled Cluster
by: Tuckman, Harrison, et al.
Published: (2025)
by: Tuckman, Harrison, et al.
Published: (2025)
An excitation matched local correlation approach to excited state specific perturbation theory
by: Clune, Rachel, et al.
Published: (2025)
by: Clune, Rachel, et al.
Published: (2025)
Aufbau Suppressed Coupled Cluster Theory for Electronically Excited States
by: Tuckman, Harrison, et al.
Published: (2023)
by: Tuckman, Harrison, et al.
Published: (2023)
Improving Aufbau Suppressed Coupled Cluster Through Perturbative Analysis
by: Tuckman, Harrison, et al.
Published: (2025)
by: Tuckman, Harrison, et al.
Published: (2025)
One-Body Properties and Their Perturbative Accuracy with Aufbau Suppressed Coupled Cluster Theory
by: Bready, Conor, et al.
Published: (2025)
by: Bready, Conor, et al.
Published: (2025)
Aufbau Suppressed Coupled Cluster Theory for Doubly Excited States
by: Javed, Qasim, et al.
Published: (2026)
by: Javed, Qasim, et al.
Published: (2026)
An improved penalty-based excited-state variational Monte Carlo approach with deep-learning ansatzes
by: Szabó, P. Bernát, et al.
Published: (2024)
by: Szabó, P. Bernát, et al.
Published: (2024)
Partitioning the electronic wave function using deep variational Monte Carlo
by: Mezera, Matěj, et al.
Published: (2025)
by: Mezera, Matěj, et al.
Published: (2025)
Polynomially efficient quantum enabled variational Monte Carlo for training neural-network quantum states for physico-chemical applications
by: Sajjan, Manas, et al.
Published: (2024)
by: Sajjan, Manas, 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)
Reweighting Estimators for Density Response in Path Integral Monte Carlo: Applications to linear, nonlinear and cross-species density response
by: Svensson, Pontus, et al.
Published: (2026)
by: Svensson, Pontus, et al.
Published: (2026)
A self-consistent field approach for the variational quantum eigensolver: orbital optimization goes adaptive
by: Fitzpatrick, Aaron, et al.
Published: (2022)
by: Fitzpatrick, Aaron, et al.
Published: (2022)
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)
Efficient calculation of unbiased atomic forces in ab initio Variational Monte Carlo
by: Nakano, Kousuke, et al.
Published: (2023)
by: Nakano, Kousuke, et al.
Published: (2023)
The impossibility of expanding the square root of the electron density as a linear combination of elements of a complete set of basis functions
by: Akin-Ojo, Omololu
Published: (2018)
by: Akin-Ojo, Omololu
Published: (2018)
Benchmarking the accuracy of the separable resolution of the identity approach for correlated methods in the numeric atom-centered orbitals framework
by: Delesma, Francisco A., et al.
Published: (2023)
by: Delesma, Francisco A., et al.
Published: (2023)
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)
Entanglement-minimized orbitals enable faster quantum simulation of molecules
by: Li, Zhendong
Published: (2025)
by: Li, Zhendong
Published: (2025)
Freeze-and-release direct optimization method for variational calculations of excited electronic states
by: Schmerwitz, Yorick L. A., et al.
Published: (2025)
by: Schmerwitz, Yorick L. A., et al.
Published: (2025)
Depth profiling the elemental composition with negative muons: Monte Carlo based tools for improved data analysis
by: Cataldo, M., et al.
Published: (2025)
by: Cataldo, M., et al.
Published: (2025)
Shallow Electronic State Preparation for Quantum Chemistry with Quantum Monte Carlo Pre-Selection
by: Welling, Eline, et al.
Published: (2026)
by: Welling, Eline, et al.
Published: (2026)
Transformation-free generation of a quasi-diabatic representation from the state-average orbital-optimized variational quantum eigensolver
by: Illésová, Silvie, et al.
Published: (2025)
by: Illésová, Silvie, et al.
Published: (2025)
A quantum chemistry approach to linear vibro-polaritonic IR spectra with perturbative electron-photon correlation
by: Fischer, Eric W., et al.
Published: (2024)
by: Fischer, Eric W., et al.
Published: (2024)
An algorithm for atom-centered lossy compression of the atomic orbital basis in density functional theory calculations
by: Lara, Anthony O., et al.
Published: (2025)
by: Lara, Anthony O., et al.
Published: (2025)
pANO-F12: An atomic natural orbital-inspired route to more compact basis sets for F12 explicitly correlated methods
by: Fishman, Vladimir, et al.
Published: (2026)
by: Fishman, Vladimir, et al.
Published: (2026)
Time-dependent orbital-optimized coupled-cluster methods families for fermion-mixtures dynamics
by: Lang, Haifeng, et al.
Published: (2024)
by: Lang, Haifeng, et al.
Published: (2024)
Critical point search and linear response theory for computing electronic excitation energies of molecular systems. Part II. CASSCF
by: Grazioli, Laura, et al.
Published: (2026)
by: Grazioli, Laura, et al.
Published: (2026)
Excited states in auxiliary field quantum Monte Carlo
by: Mahajan, Ankit, et al.
Published: (2025)
by: Mahajan, Ankit, et al.
Published: (2025)
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)
A theoretical model for linear and nonlinear spectroscopy of plexcitons
by: Huang, Chenghong, et al.
Published: (2025)
by: Huang, Chenghong, et al.
Published: (2025)
Why are diffuse atomic orbitals needed for accurate electronic wave functions of even neutral molecules?
by: Powell, Samuel R., et al.
Published: (2025)
by: Powell, Samuel R., et al.
Published: (2025)
Multitask learning with semiempirical orbital charges enables sample-efficient MLIPs
by: Neporozhnii, Ihor, et al.
Published: (2026)
by: Neporozhnii, Ihor, et al.
Published: (2026)
Invariance of quantum scattering rate coefficients to anisotropy of atom-molecule interactions
by: Guo, Xuyang, et al.
Published: (2025)
by: Guo, Xuyang, et al.
Published: (2025)
Spectral finite-element formulation of the optimized effective potential method for atomic structure in the random phase approximation
by: Trivedi, Shubhang Krishnakant, et al.
Published: (2025)
by: Trivedi, Shubhang Krishnakant, et al.
Published: (2025)
Orientational and steric effects in linear alkanoates + N-Alkane mixtures
by: González, Juan Antonio, et al.
Published: (2024)
by: González, Juan Antonio, et al.
Published: (2024)
An improved guess for the variational calculation of charge-transfer excitations in large systems
by: Bogo, Nicola, et al.
Published: (2025)
by: Bogo, Nicola, et al.
Published: (2025)
Similar Items
-
Method-independent cusps for atomic orbitals in quantum Monte Carlo
by: Quady, Trine Kay, et al.
Published: (2024) -
Aufbau suppressed coupled cluster as a post-linear-response method
by: Quady, Trine Kay, et al.
Published: (2025) -
Approximating Hartree-Fock theory via an efficiently local reformulation
by: Quady, Trine Kay, et al.
Published: (2026) -
Reducing the Cost of Energy Differences in Variational Monte Carlo with Spotlight Sampling
by: Bumann, Sonja, et al.
Published: (2025) -
Fast and Accurate Charge Transfer Excitations via Nested Aufbau Suppressed Coupled Cluster
by: Tuckman, Harrison, et al.
Published: (2025)