Recovering dynamic correlation in spin flip configuration interaction through a difference dedicated approach

New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation

(2016) Stefan Knecht et al.   CHIMIA

Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy

(2016) Jeffrey B. Schriber et al.   JOURNAL OF CHEMICAL PHYSICS

A deterministic alternative to the full configuration interaction quantum Monte Carlo method

(2016) Norm M. Tubman et al.   JOURNAL OF CHEMICAL PHYSICS

A Deterministic Projector Configuration Interaction Approach for the Ground State of Quantum Many-Body Systems

(2016) Tianyuan Zhang et al.   Journal of Chemical Theory and Computation

From Model Hamiltonians to ab Initio Hamiltonians and Back Again: Using Single Excitation Quantum Chemistry Methods To Find Multiexciton States in Singlet Fission Materials

(2016) Nicholas J. Mayhall   Journal of Chemical Theory and Computation

Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling

(2016) Adam A. Holmes et al.   Journal of Chemical Theory and Computation

Observation of Two Triplet-Pair Intermediates in Singlet Exciton Fission

(2016) Ryan D. Pensack et al.   Journal of Physical Chemistry Letters

Singlet Fission in a Covalently Linked Cofacial Alkynyltetracene Dimer

(2016) Nadezhda V. Korovina et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Quintet multiexciton dynamics in singlet fission

(2016) Murad J. Y. Tayebjee et al.   Nature Physics

Configuration interaction singles natural orbitals: An orbital basis for an efficient and size intensive multireference description of electronic excited states

(2015) Yinan Shu et al.   JOURNAL OF CHEMICAL PHYSICS

Quantifying charge resonance and multiexciton character in coupled chromophores by charge and spin cumulant analysis

(2015) Anatoliy V. Luzanov et al.   JOURNAL OF CHEMICAL PHYSICS

Stochastic Multiconfigurational Self-Consistent Field Theory

(2015) Robert E. Thomas et al.   Journal of Chemical Theory and Computation

Cooperative singlet and triplet exciton transport in tetracene crystals visualized by ultrafast microscopy

(2015) Yan Wan et al.   Nature Chemistry

Identification of a triplet pair intermediate in singlet exciton fission in solution

(2015) Hannah L. Stern et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Polarization-dependent exciton dynamics in tetracene single crystals

(2014) Bo Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Increasing spin-flips and decreasing cost: Perturbative corrections for external singles to the complete active space spin flip model for low-lying excited states and strong correlation

(2014) Nicholas J. Mayhall et al.   JOURNAL OF CHEMICAL PHYSICS

What We Can Learn from the Norms of One-Particle Density Matrices, and What We Can’t: Some Results for Interstate Properties in Model Singlet Fission Systems

(2014) Spiridoula Matsika et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Simple Kinetic Model for Singlet Fission: A Role of Electronic and Entropic Contributions to Macroscopic Rates

(2014) Anatoly B. Kolomeisky et al.   Journal of Physical Chemistry C

A Correlated Electron View of Singlet Fission

(2013) Paul M. Zimmerman et al.   ACCOUNTS OF CHEMICAL RESEARCH

Recent Advances in Singlet Fission

(2013) Millicent B. Smith et al.   Annual Review of Physical Chemistry

Microscopic theory of singlet exciton fission. II. Application to pentacene dimers and the role of superexchange

(2013) Timothy C. Berkelbach et al.   JOURNAL OF CHEMICAL PHYSICS

A Quasidegenerate Second-Order Perturbation Theory Approximation to RAS-nSF for Excited States and Strong Correlations

(2013) Nicholas J. Mayhall et al.   Journal of Chemical Theory and Computation

Fission of Entangled Spins: An Electronic Structure Perspective

(2013) Xintian Feng et al.   Journal of Physical Chemistry Letters

Low-Energy Charge-Transfer Excitons in Organic Solids from First-Principles: The Case of Pentacene

(2013) Sahar Sharifzadeh et al.   Journal of Physical Chemistry Letters

Establishing the Ground State of the Disjoint Diradical Tetramethyleneethane with Quantum Monte Carlo

(2013) Zachary D. Pozun et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Temperature-Independent Singlet Exciton Fission in Tetracene

(2013) Mark W. B. Wilson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

From configuration interaction to coupled cluster theory: The quadratic configuration interaction approach

(2013) Dieter Cremer   Wiley Interdisciplinary Reviews-Computational Molecular Science

Restricted active space spin-flip configuration interaction: Theory and examples for multiple spin flips with odd numbers of electrons

(2012) Paul M. Zimmerman et al.   JOURNAL OF CHEMICAL PHYSICS

Thermodynamic Limit of Exciton Fission Solar Cell Efficiency

(2012) Murad J. Y. Tayebjee et al.   Journal of Physical Chemistry Letters

The energy barrier in singlet fission can be overcome through coherent coupling and entropic gain

(2012) Wai-Lun Chan et al.   Nature Chemistry

Restricted active space spin-flip (RAS-SF) with arbitrary number of spin-flips

(2012) Franziska Bell et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Density Matrix Renormalization Group in Quantum Chemistry

(2011) Garnet Kin-Lic Chan et al.   Annual Review of Physical Chemistry

Mechanism for Singlet Fission in Pentacene and Tetracene: From Single Exciton to Two Triplets

(2011) Paul M. Zimmerman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Singlet Fission

(2010) Millicent B. Smith et al.   CHEMICAL REVIEWS

Excited state dynamics in solid and monomeric tetracene: The roles of superradiance and exciton fission

(2010) Jonathan J. Burdett et al.   JOURNAL OF CHEMICAL PHYSICS

Approaching chemical accuracy using full configuration-interaction quantum Monte Carlo: A study of ionization potentials

(2010) George H. Booth et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic structure and relative stability of 1:1 Cu-O2 adducts from difference-dedicated configuration interaction calculations

(2010) Jhon Zapata-Rivera et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Singlet fission in pentacene through multi-exciton quantum states

(2010) Paul M. Zimmerman et al.   Nature Chemistry

Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited

(2009) Carmen J. Calzado et al.   JOURNAL OF CHEMICAL PHYSICS

Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples

(2009) David Casanova et al.   JOURNAL OF CHEMICAL PHYSICS

Excited states of methylene from quantum Monte Carlo

(2009) Paul M. Zimmerman et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2009) George H. Booth et al.   JOURNAL OF CHEMICAL PHYSICS

Restricted active space spin-flip configuration interaction approach: theory, implementation and examples

(2009) David Casanova et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Morphology Effectively Controls Singlet-Triplet Exciton Relaxation and Charge Transport in Organic Semiconductors

(2009) V. K. Thorsmølle et al.   PHYSICAL REVIEW LETTERS

Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space

(2008) Anna I. Krylov   Annual Review of Physical Chemistry

The spin-flip extended single excitation configuration interaction method

(2008) David Casanova et al.   JOURNAL OF CHEMICAL PHYSICS