☆ 4.7 Article

Magnetic Interactions in a [Co(II)3Er(III)(OR)4] Model Cubane through Forefront Multiconfigurational Methods

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2023)

Related references

Note: Only part of the references are listed.

Article Chemistry, Physical

Resolution of Electronic States in Heisenberg Cluster Models within the Unitary Group Approach

Giovanni Li Manni et al.

Summary: In this study, ground and excited electronic states of Heisenberg cluster models were characterized using the spin adapted Graphical Unitary Group Approach. It was found that an optimal lattice site ordering reflecting the internal symmetries of the model resulted in a unique block-diagonal structure of the Hamiltonian matrix in the spin-adapted basis. This block-diagonal structure allowed for the selective optimization of electronic excited states and the obtaining of more compact many-body wave functions.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2023)

Add to Collection

Article Chemistry, Physical

Stochastic Generalized Active Space Self-Consistent Field: Theory and Application

Oskar Weser et al.

Summary: The algorithm utilizes the FCIQMC algorithm based on Slater determinants as the eigensolver, allowing optimization of preselected truncated configuration interaction wave functions to reduce costs or explore specific electron correlation pathways. It supports selection of multiple active subspaces, occupation number constraints, and efficient encoding of constraints using precomputed probability distributions.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)

Add to Collection

Article Physics, Multidisciplinary

Enhancement of superexchange due to synergetic breathing and hopping in corner-sharing cuprates

Nikolay A. Bogdanov et al.

Summary: Cuprates exhibit exotic states due to the interplay between spin, charge, and orbital degrees of freedom. Ab initio calculations reveal that the orbital expansion mechanism plays a key role in the magnetic properties of cuprates. Additionally, the electronic properties of cuprates are highly sensitive to the presence and displacement of apical oxygens perpendicular to the CuO2 planes, influencing the nearest-neighbour superexchange antiferromagnetic coupling.

NATURE PHYSICS (2022)

Add to Collection

Article Chemistry, Physical

Spin Purification in Full-CI Quantum Monte Carlo via a First-Order Penalty Approach

Oskar Weser et al.

Summary: In this article, a first-order spin penalty scheme is demonstrated to be efficiently applied to the Slater determinant based FCIQMC algorithm for spin purification. Two applications are presented to validate the scheme's validity and robustness. The strategy can be coupled to other algorithms and provides spin-adaptation and spin-resolved reduced density matrices, making it important for the investigation of spin-dependent properties.

JOURNAL OF PHYSICAL CHEMISTRY A (2022)

Add to Collection

Article Materials Science, Multidisciplinary

Combined unitary and symmetric group approach applied to low-dimensional Heisenberg spin systems

Werner Dobrautz et al.

Summary: This study uses a novel approach that combines unitary and symmetric groups to investigate the spin-1/2 Heisenberg model and related Fermionic systems. The results show that combining these groups leads to a more compact representation of the ground-state wave function. Additionally, the compression of the wave function allows for the study of larger lattices.

PHYSICAL REVIEW B (2022)

Add to Collection

Article Chemistry, Physical

Chemical insights into the electronic structure of Fe(II) porphyrin using FCIQMC, DMRG, and generalized active spaces

Oskar Weser et al.

Summary: Stochastic-CASSCF and DMRG procedures were used to quantify the role of electron-correlation mechanisms in an Fe-porphyrin model system. The development of a Stochastic Generalized Active Space Self-Consistent Field method allowed for further assessment of the pi backdonation stabilizing effect. Excitations between metal and ligand orbitals were selectively removed, leading to a quantitative measure of the correlation-enhanced pi backdonation in the triplet state.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2021)

Add to Collection

Article Chemistry, Physical

Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron-Sulfur Clusters

Werner Dobrautz et al.

Summary: This work demonstrates efficiently computing reduced density matrices in spin-adapted full configuration interaction quantum Monte Carlo method, and using it as a spin-pure CI eigensolver within the CASSCF procedure, highlighting the importance of orbital relaxation. The method is applied to investigate spin ladder systems and shows the stabilization of lower-spin states through orbital relaxation and deviations in CASSCF eigenvalues that require the inclusion of biquadratic terms in the model Hamiltonian.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

Add to Collection

Article Chemistry, Physical

Resolution of Low-Energy States in Spin-Exchange Transition-Metal Clusters: Case Study of Singlet States in [Fe(III)4S4] Cubanes

Giovanni Li Manni et al.

Summary: The catalytic activity of PNTM clusters is attributed to their multiple spin states and stable oxidation states, making the characterization of their electronic structure a challenge in modern chemistry. A theoretical framework proposed in this study enables the resolution of targeted electronic states and predicts magnetic coupling constants that demonstrate predictive power in understanding spin interactions and geometrical distortions. The complexes are intrinsically frustrated anti-ferromagnets, and the obtained spin structures along with the geometrical distortions represent two possible ways to release spin frustration.

JOURNAL OF PHYSICAL CHEMISTRY A (2021)

Add to Collection

Article Chemistry, Physical

Modeling magnetic interactions in high-valent trinuclear [Mn3(IV)O4]4+ complexes through highly compressed multi-configurational wave functions

Giovanni Li Manni

Summary: This study applies a quantum chemical framework to rationalize the electronic spectrum and magnetic properties of a model of the oxygen-evolving center in photosystem II. By compressing and selectively targeting wave functions, the study successfully explains magnetic interactions and electron correlation effects, providing a rigorous description of noncollinearity of local spins.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Add to Collection

Article Chemistry, Physical

The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges

Alberto Baiardi et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Add to Collection

Article Chemistry, Physical

Compression of Spin-Adapted Multiconfigurational Wave Functions in Exchange-Coupled Polynuclear Spin Systems

Giovanni Li Manni et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Add to Collection

Article Chemistry, Physical

Modern quantum chemistry with [Open]Molcas

Francesco Aquilante et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Add to Collection

Article Chemistry, Physical

NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods

Kai Guther et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Add to Collection

Article Chemistry, Physical

Role of Valence and Semicore Electron Correlation on Spin Gaps in Fe(II)-Porphyrins

Giovanni Li Manni et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

Add to Collection

Article Chemistry, Multidisciplinary

Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunction simulations

Zhendong Li et al.

NATURE CHEMISTRY (2019)

Add to Collection

Article Chemistry, Physical

OpenMolcas: From Source Code to Insight

Ignacio Fdez Galvan et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

Add to Collection

Article Chemistry, Physical

Orbital Entanglement Analysis of Exchange-Coupled Systems

Christopher J. Stein et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)

Add to Collection

Article Chemistry, Multidisciplinary

UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV)2O2(NHCHCO2)4: Scope and applicability of Heisenberg model

Takashi Kawakami et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2019)

Add to Collection

Article Chemistry, Physical

Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex

Michael Roemelt et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

Add to Collection

Article Chemistry, Physical

Understanding the Mechanism Stabilizing Intermediate Spin States in Fe(II)-Porphyrin

Giovanni Li Manni et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2018)

Add to Collection

Review Chemistry, Multidisciplinary

Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems

Laura Gagliardi et al.

ACCOUNTS OF CHEMICAL RESEARCH (2017)

Add to Collection

Article Chemistry, Inorganic & Nuclear

What Can We Learn from a Biomimetic Model of Nature's Oxygen- Evolving Complex?

Satadal Paul et al.

INORGANIC CHEMISTRY (2017)

Add to Collection

Article Chemistry, Physical

Spin-Projected Matrix Product States: Versatile Tool for Strongly Correlated Systems

Zhendong Lio et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Add to Collection

Article Chemistry, Multidisciplinary

The IPEA dilemma in CASPT2

J. Patrick Zobel et al.

CHEMICAL SCIENCE (2017)

Add to Collection

Article Chemistry, Multidisciplinary

Discovery of Open Cubane Core Structures for Biomimetic LnCo3(OR)4 Water Oxidation Catalysts

Mauro Schilling et al.

CHEMSUSCHEM (2017)

Add to Collection

Article Chemistry, Physical

Combining the Complete Active Space Self-Consistent Field Method and the Full Configuration Interaction Quantum Monte Carlo within a Super-CI Framework, with Application to Challenging Metal-Porphyrins

Giovanni Li Manni et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

Add to Collection

Article Chemistry, Physical

Potential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory

Steven Vancoillie et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

Add to Collection

Article Chemistry, Physical

Second-Order Perturbation Theory for Generalized Active Space Self Consistent-Field Wave Functions

Dongxia Ma et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

Add to Collection

Article Chemistry, Physical

Computational Investigation and Design of Cobalt Aqua Complexes for Homogeneous Water Oxidation

Mauro Schilling et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2016)

Add to Collection

Article Chemistry, Physical

Redox-Inert Cations Enhancing Water Oxidation Activity: The Crucial Role of Flexibility

Florian H. Hodel et al.

ACS CATALYSIS (2016)

Add to Collection

Article Chemistry, Physical

What Influences the Water Oxidation Activity of a Bioinspired Molecular CoII4O4 Cubane? An In-Depth Exploration of Catalytic Pathways

Florian H. Hodel et al.

ACS CATALYSIS (2016)

Add to Collection

Article Chemistry, Physical

The ab-initio density matrix renormalization group in practice

Roberto Olivares-Amaya et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Add to Collection

Article Chemistry, Physical

An excited-state approach within full configuration interaction quantum Monte Carlo

N. S. Blunt et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Add to Collection

Article Chemistry, Physical

Semi-stochastic full configuration interaction quantum Monte Carlo: Developments and application

N. S. Blunt et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Add to Collection

Article Chemistry, Physical

Orbital Optimization in the Active Space Decomposition Model

Inkoo Kim et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Add to Collection

Article Chemistry, Physical

Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl82-

Rebecca K. Carlson et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Add to Collection

Article Chemistry, Multidisciplinary

3d-4f {Co3IILn(OR)4} Cubanes as Bio-lnspired Water Oxidation Catalysts

Fabio Evangelisti et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)

Add to Collection

Article Chemistry, Physical

Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics

Rebecca K. Carlson et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Add to Collection

Review Optics

The density matrix renormalization group for ab initio quantum chemistry

Sebastian Wouters et al.

EUROPEAN PHYSICAL JOURNAL D (2014)

Add to Collection

Article Chemistry, Physical

Unbiased reduced density matrices and electronic properties from full configuration interaction quantum Monte Carlo

Catherine Overy et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Add to Collection

Article Chemistry, Physical

Communication: Active space decomposition with multiple sites: Density matrix renormalization group algorithm

Shane M. Parker et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Add to Collection

Article Chemistry, Physical

Multiconfiguration Pair-Density Functional Theory

Giovanni Li Manni et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

Add to Collection

Article Chemistry, Multidisciplinary

Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics

Sandeep Sharma et al.

NATURE CHEMISTRY (2014)

Add to Collection

Article Chemistry, Multidisciplinary

On the Magnetic and Spectroscopic Properties of High-Valent Mn3CaO4 Cubanes as Structural Units of Natural and Artificial Water-Oxidizing Catalysts

Vera Krewald et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)

Add to Collection

Article Chemistry, Multidisciplinary

Entangled quantum electronic wavefunctions of the Mn4CaO5 cluster in photosystem II

Yuki Kurashige et al.

NATURE CHEMISTRY (2013)

Add to Collection

Article Chemistry, Inorganic & Nuclear

General One-Step Self-Assembly of Isostructural Intermetallic Co3IILnIII Cubane Aggregates

Pei Wang et al.

INORGANIC CHEMISTRY (2012)

Add to Collection

Article Chemistry, Physical

Spin-adapted density matrix renormalization group algorithms for quantum chemistry

Sandeep Sharma et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Add to Collection

Article Chemistry, Physical

Accurate ab Initio Spin Densities

Katharina Boguslawski et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Add to Collection

Article Chemistry, Physical

Entanglement Measures for Single- and Multireference Correlation Effects

Katharina Boguslawski et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)

Add to Collection

Review Chemistry, Physical

The Density Matrix Renormalization Group in Quantum Chemistry

Garnet Kin-Lic Chan et al.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 62 (2011)

Add to Collection

Article Chemistry, Physical

The generalized active space concept in multiconfigurational self-consistent field methods

Dongxia Ma et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Add to Collection

Article Chemistry, Physical

Complete vs Restricted Active Space Perturbation Theory Calculation of the Cr2 Potential Energy Surface

Fernando Ruiperez et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Add to Collection

Article Optics

Quantum-information analysis of electronic states of different molecular structures

G. Barcza et al.

PHYSICAL REVIEW A (2011)

Add to Collection

Article Chemistry, Physical

The complete active space SCF method in a fock-matrix-based super-CI formulation

Björn O. Roos

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)

Add to Collection

Article Chemistry, Physical

Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo

Deidre Cleland et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Add to Collection

Article Chemistry, Physical

The Density Matrix Renormalization Group Algorithm in Quantum Chemistry

Konrad Heinrich Marti et al.

ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS (2010)

Add to Collection

Article Chemistry, Physical

What zeroth-order Hamiltonian for CASPT2 adiabatic energetics of Fe(II)N6 architectures?

Mikael Kepenekian et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Add to Collection

Article Chemistry, Physical

Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space

George H. Booth et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Add to Collection

Article Chemistry, Physical

The restricted active space followed by second-order perturbation theory method:: Theory and application to the study of CuO2 and Cu2O2 systems

Per Ake Malmqvist et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Add to Collection

Article Chemistry, Physical

Measuring orbital interaction using quantum information theory

J Rissler et al.

CHEMICAL PHYSICS (2006)

Add to Collection

Review Physics, Multidisciplinary

The density-matrix renormalization group

U Schollwock

REVIEWS OF MODERN PHYSICS (2005)

Add to Collection

Article Chemistry, Physical

Convergence behavior of the density-matrix renormalization group algorithm for optimized orbital orderings

G Moritz et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Add to Collection

Article Chemistry, Physical

State-of-the-art density matrix renormalization group and coupled cluster theory studies of the nitrogen binding curve

GKL Chan et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Add to Collection

Article Chemistry, Physical

A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)

G Ghigo et al.

CHEMICAL PHYSICS LETTERS (2004)

Add to Collection

Article Chemistry, Physical

Direct configuration interaction and multiconfigurational self-consistent-field method for multiple active spaces with variable occupations. I. Method

J Ivanic

JOURNAL OF CHEMICAL PHYSICS (2003)

Add to Collection

Article Chemistry, Physical

Quantum chemistry using the density matrix renormalization group II

AO Mitrushenkov et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Add to Collection

Article Materials Science, Multidisciplinary

Optimizing the density-matrix renormalization group method using quantum information entropy

O Legeza et al.

PHYSICAL REVIEW B (2003)

Add to Collection

Article Chemistry, Physical

Highly correlated calculations with a polynomial cost algorithm: A study of the density matrix renormalization group

GKL Chan et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

Add to Collection

Review Chemistry, Multidisciplinary

Two-state reactivity as a new concept in organometallic chemistry

D Schroder et al.

ACCOUNTS OF CHEMICAL RESEARCH (2000)

Add to Collection

© Peeref 2019-2024. All rights reserved.