Cargando…

Particle-Breaking Hartree–Fock Theory for Open Molecular Systems

[Image: see text] In this work we present the particle-breaking Hartree–Fock (PBHF) model which is a mean-field approach to open molecular systems. The interaction of a system with the environment is parametrized through a particle-breaking term in the molecular Hamiltonian. The PBHF wave function i...

Descripción completa

Detalles Bibliográficos
Autores principales:	Matveeva, Regina, Folkestad, Sarai Dery, Høyvik, Ida-Marie
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9923758/ https://www.ncbi.nlm.nih.gov/pubmed/36720055 http://dx.doi.org/10.1021/acs.jpca.2c07686

Ejemplares similares

Linear-Scaling Implementation of Multilevel Hartree–Fock Theory
por: Goletto, Linda, et al.
Publicado: (2021)

Implementation of Occupied and Virtual Edmiston–Ruedenberg Orbitals Using Cholesky Decomposed Integrals
por: Folkestad, Sarai Dery, et al.
Publicado: (2022)

Hartree-Fock calculations of nuclear masses
por: Quentin, P
Publicado: (1976)

New algorithm for Hartree-Fock variational equation
por: Iwasawa, K, et al.
Publicado: (1994)

Accuracy of the Hartree-Fock approximation for the Hubbard model
por: Bach, V, et al.
Publicado: (1996)

Configuration-constrained Hartree-Fock method: an illustrative example
por: Iwasawa, K, et al.
Publicado: (1994)

The generalized Hartree-Fock method in the Gross-Neveu model
por: Yamada, H
Publicado: (1994)

The Hartree-Fock method for atoms: a numerical approach
por: Fischer, Charlotte Froese
Publicado: (1977)

International Symposium on Time-dependent Hartree-Fock and Beyond
por: Göke, K, et al.
Publicado: (1982)

A Hartree-Fock study of a Bose condensed gas
por: Öhberg, P, et al.
Publicado: (1997)

An approximate fixed configuration method for collective rotational bands in the Hartree-Fock-Bogoliubov theory
por: Terasaki, J, et al.
Publicado: (1994)

The properties of nuclear matter with lattice NN potential in relativistic Brueckner-Hartree-Fock theory
por: Hu, Jinniu, et al.
Publicado: (2016)

On minimal energy Hartree-Fock states for the 2DEG at fractional fillings
por: Cabo-Montes de Oca, Alejandro
Publicado: (1995)

Hartree-Fock-Bogolubov approximation in the models with general four-fermion interaction
por: Bogolyubov, N N, et al.
Publicado: (1995)

Workshop: Recent Developments and applications of Multi-configuration Hartree-Fock Methods
por: Dupuis, M
Publicado: (1980)

Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree–Fock
por: Tamayo-Mendoza, Teresa, et al.
Publicado: (2018)

Chemistry beyond the Hartree–Fock energy via quantum computed moments
por: Jones, Michael A., et al.
Publicado: (2022)

Microscopic approach to NA and AA scattering in the framework of chiral effective field theory and Brueckner-Hartree-Fock theory
por: Toyokawa, M, et al.
Publicado: (2015)

Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory
por: Han, Ruocheng, et al.
Publicado: (2023)

Symmetry-Projected Nuclear-Electronic Hartree–Fock: Eliminating Rotational Energy Contamination
por: Feldmann, Robin, et al.
Publicado: (2023)

Hartree-Fock and angular momentum projection model of high spin states in nuclei
por: Praharaj, C R
Publicado: (1994)

Can X-ray constrained Hartree–Fock wavefunctions retrieve electron correlation?
por: Genoni, Alessandro, et al.
Publicado: (2017)

Cavity Born–Oppenheimer Hartree–Fock Ansatz: Light–Matter Properties of Strongly Coupled Molecular Ensembles
por: Schnappinger, Thomas, et al.
Publicado: (2023)

Exact solutions of the restricted Hartree-Fock equations for arbitrary filling factors p/q
por: Cabo-Montes de Oca, Alejandro
Publicado: (1992)

Random phase approximation for light nuclei based on fully relativistic Hartree-Fock calculations
por: Blunden, P G, et al.
Publicado: (1988)

Open-Shell Variant of the London Dispersion-Corrected Hartree–Fock Method (HFLD) for the Quantification and Analysis of Noncovalent Interaction Energies
por: Altun, Ahmet, et al.
Publicado: (2022)

Behavior of counterpoise correction in many‐body molecular clusters of organic compounds: Hartree–Fock interaction energy perspective
por: Nguyen, Anh L. P., et al.
Publicado: (2022)

Calibrating TDDFT Calculations of the X-ray Emission Spectrum of Liquid Water: The Effects of Hartree–Fock Exchange
por: Fransson, Thomas, et al.
Publicado: (2023)

Hartree-fock-slater method for materials science: the DV-X alpha method for design and characterization of materials
por: Adachi, H, et al.
Publicado: (2006)

Analytic Non-adiabatic Couplings for Selected Configuration Interaction via Approximate Degenerate Coupled Perturbed Hartree–Fock
por: Coe, Jeremy P.
Publicado: (2023)

Triplet Excited States with Multilevel Coupled Cluster Theory
por: Folkestad, Sarai Dery, et al.
Publicado: (2023)

Analytic formulae for the Hartree-Fock order parameter at arbitrary p/q filling factors for the 2DEG in a magnetic field
por: Cabo-Montes de Oca, Alejandro
Publicado: (1994)

A Statistically Supported Antioxidant Activity DFT Benchmark—The Effects of Hartree–Fock Exchange and Basis Set Selection on Accuracy and Resources Uptake
por: Spiegel, Maciej, et al.
Publicado: (2021)

Impact of doping on the optoelectronic, electronic and nonlinear optical properties and on the reactivity of photochromic polymers containing styrylquinoline fragments: Hartree-Fock and DFT study
por: Noudem, P., et al.
Publicado: (2022)

Better performance of Hartree–Fock over DFT: a quantum mechanical investigation on pyridinium benzimidazolate types of zwitterions in the light of localization/delocalization issues
por: Sitha, Sanyasi
Publicado: (2023)

Quantum Chemistry on Quantum Computers: A Method for Preparation of Multiconfigurational Wave Functions on Quantum Computers without Performing Post-Hartree–Fock Calculations
por: Sugisaki, Kenji, et al.
Publicado: (2018)

Multilevel CC2 and CCSD in Reduced Orbital Spaces: Electronic Excitations in Large Molecular Systems
por: Folkestad, Sarai Dery, et al.
Publicado: (2021)

Equation-of-Motion MLCCSD and CCSD-in-HF Oscillator Strengths and Their Application to Core Excitations
por: Folkestad, Sarai Dery, et al.
Publicado: (2020)

Eigenvalues, radial expectation values, and potentials for free atoms from Z=2 to 126 as calculated from relativistic Hartree-Fock-Slater atomic wave functions
por: Carlson, T A, et al.
Publicado: (1970)

Exact solutions of the restricted Hartree-Fock equations at $\nu$ = 1/4, 1/2, 3/4. related crystalline off-diagonal long-range-order states
por: Cabo-Montes de Oca, Alejandro
Publicado: (1992)

Cannot write session to /tmp/vufind_sessions/sess_qsh2102csqhhjlkqotvq5oj0qj