Buchumschlag

Force-free identification of minimum-energy pathways and transition states for stochastic electronic structure theories

Fuente: arXiv

Gespeichert in:

Bibliographische Detailangaben
Hauptverfasser:	Iyer, Gopal R., Whelpley, Noah, Tiihonen, Juha, Kent, Paul R. C., Krogel, Jaron T., Rubenstein, Brenda M.
Format:	Preprint
Veröffentlicht:	2024
Schlagworte:	Chemical Physics Quantum Physics
Online-Zugang:	Acceder al recurso
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!

Ähnliche Einträge

Atomistic Descriptor Optimization Using Complementary Euclidean and Geodesic Distance Information
von: Iyer, Gopal R., et al.
Veröffentlicht: (2024)

Identifying Band Inversions in Topological Materials Using Diffusion Monte Carlo
von: Lopez, Annette, et al.
Veröffentlicht: (2024)

Enhanced Twist-Averaging Technique for Magnetic Metals: Applications using Quantum Monte Carlo
von: Annaberdiyev, Abdulgani, et al.
Veröffentlicht: (2024)

Reducing the Cost of Unitary Coupled Cluster via Active Space Partitioning
von: Vaish, Prateek, et al.
Veröffentlicht: (2026)

Reinforcement learning for traversing chemical structure space: Optimizing transition states and minimum energy paths of molecules
von: Barrett, Rhyan, et al.
Veröffentlicht: (2023)

Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap prediction
von: Shin, Hyeondeok, et al.
Veröffentlicht: (2024)

Surrogate optimization of variational quantum circuits
von: Gustafson, Erik J., et al.
Veröffentlicht: (2024)

Force switching and potential shifting lead to significant cutoff dependence in alchemical free energies
von: Whitmore, Lindsey M., et al.
Veröffentlicht: (2024)

Determining minimum energy conical intersections by enveloping the seam: exploring ground and excited state intersections in coupled cluster theory
von: Angelico, Sara, et al.
Veröffentlicht: (2024)

Ultrafast switching of persistent electron and hole currents in ring molecules
von: Joyce, Tennesse, et al.
Veröffentlicht: (2023)

Visualizing intense laser field driven electron dynamics in a multielectron molecule: dynamic electron localization, bonding properties and multiple ionization bursts
von: Bauerle, L., et al.
Veröffentlicht: (2025)

Exploring electron affinities, LUMO energies, and band gaps with electron-pair theories
von: Gałyńska, Marta, et al.
Veröffentlicht: (2024)

Pushing the Accuracy Limit of Foundation Neural Network Models with Quantum Monte Carlo Forces and Path Integrals
von: Benali, Anouar, et al.
Veröffentlicht: (2025)

Auxiliary many-body wavefunctions for TDDFRT electronic excited states: Consequences for the representation of molecular electronic transitions
von: Morere, Jérémy, et al.
Veröffentlicht: (2021)

Quantum Computing Beyond Ground State Electronic Structure: A Review of Progress Toward Quantum Chemistry Out of the Ground State
von: Bidart, Alan, et al.
Veröffentlicht: (2025)

Dissipative ground state preparation in ab initio electronic structure theory
von: Li, Hao-En, et al.
Veröffentlicht: (2024)

High-order harmonic generation probing of a ring-opening reaction
von: Bauerle, Lauren, et al.
Veröffentlicht: (2024)

η-ensemble path integral Monte Carlo approach to the free energy of the warm dense electron gas and the uniform electron liquid
von: Dornheim, Tobias, et al.
Veröffentlicht: (2024)

Ground state energy is not always convex in the number of electrons
von: Di Marino, Simone, et al.
Veröffentlicht: (2024)

Effective core potentials as a pathway to self-interaction error correction: a proof-of-concept study on one-electron systems
von: Lonsdale, Dale R., et al.
Veröffentlicht: (2024)

Constrained nuclear-electronic orbital second-order Moller-Plesset perturbation theory
von: Tucker, Gabrielle B., et al.
Veröffentlicht: (2026)

Ab Initio Characterization of C2H4N2 Isomers: Structures, electronic energies, spectroscopic parameters and formation pathways
von: Godwin, Oko Emmanuel, et al.
Veröffentlicht: (2026)

Next-order correction to the Dirac exchange energy of the free electron gas in the thermodynamic limit and generalized gradient approximations
von: Corso, Thiago Carvalho, et al.
Veröffentlicht: (2023)

Quantitative agreement between experiment and theory for Vibrational Circular Dichroism enhanced by electronically excited states
von: Sapova, Mariia, et al.
Veröffentlicht: (2025)

Disentangling the Physics of the Attractive Hubbard Model via the Accessible and Symmetry-Resolved Entanglement Entropies
von: Shen, Tong, et al.
Veröffentlicht: (2023)

The double minimum E(3)$^1Σ^{+}_{\mathrm{u}}$ state in Cs$_2$
von: Jastrzebski, W., et al.
Veröffentlicht: (2025)

Deeper-band electron contributions to stopping power of silicon for low-energy ions
von: Matias, F., et al.
Veröffentlicht: (2024)

Critical point search and linear response theory for computing electronic excitation energies of molecular systems. Part II. CASSCF
von: Grazioli, Laura, et al.
Veröffentlicht: (2026)

Macroscopic properties of high-harmonic generation from molecular ions
von: Joyce, T, et al.
Veröffentlicht: (2025)

Accurate prediction of K-edge excitation energies using state-specific self-consistent perturbation theory
von: Tran, Lan Nguyen
Veröffentlicht: (2026)

Adaptive energy reference for machine-learning models of the electronic density of states
von: How, Wei Bin, et al.
Veröffentlicht: (2024)

Gaussian Processes for Finite Size Extrapolation of Many-Body Simulations
von: Borda, Edgar Josué Landinez, et al.
Veröffentlicht: (2021)

Unbiased molecular dynamics for the direct determination of catalytic reaction times : paving the way beyond transition state theory
von: Pigeon, Thomas, et al.
Veröffentlicht: (2025)

Predictions of the interfacial free energy along the coexistence line from single-state calculations
von: Sanchez-Burgos, Ignacio, et al.
Veröffentlicht: (2024)

Variational time reversal for free energy estimation in nonequilibrium steady states
von: Rosa-Raíces, Jorge L., et al.
Veröffentlicht: (2024)

Signatures of s-wave scattering in bound electronic states
von: Moorby, Robin E., et al.
Veröffentlicht: (2024)

The role of electronic excited states in the spin-lattice relaxation of spin-1/2 molecules
von: Mariano, Lorenzo A., et al.
Veröffentlicht: (2024)

iMapD: intrinsic Map Dynamics exploration for uncharted effective free energy landscapes
von: Chiavazzo, Eliodoro, et al.
Veröffentlicht: (2016)

Prediction of the inner-shell contribution to the correlation energy through DLPNO-CEPA/1 and Scaled same-spin second order Møller-Plesset perturbation theory
von: Sánchez, Hernán R.
Veröffentlicht: (2019)

Symmetry-based perturbation theory for electronic structure calculations
von: Nishimura, Hiromichi, et al.
Veröffentlicht: (2026)