☆ 4.6 Article

A promising intersection of excited-state-specific methods from quantum chemistry and quantum Monte Carlo

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2023)

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PHYSICAL REVIEW E (2012)

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Metal-to-metal charge-transfer transitions: reliable excitation energies from ab initio calculations

Alex Domingo et al.

THEORETICAL CHEMISTRY ACCOUNTS (2012)

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Quantum Monte Carlo Calculations of Electronic Excitation Energies: The Case of the Singlet n→π* (CO) Transition in Acrolein

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ADVANCES IN THE THEORY OF QUANTUM SYSTEMS IN CHEMISTRY AND PHYSICS (2012)

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Perspectives on double-excitations in TDDFT

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CHEMICAL PHYSICS (2011)

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Quantum Monte Carlo study of the first-row atoms and ions

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JOURNAL OF CHEMICAL PHYSICS (2011)

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Computing the energy of a water molecule using multideterminants: A simple, efficient algorithm

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JOURNAL OF CHEMICAL PHYSICS (2011)

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Electronic Excitations of Simple Cyanine Dyes: Reconciling Density Functional and Wave Function Methods

Robert Send et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

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Disentanglement of triplet and singlet states of azobenzene: direct EELS detection and QMC modeling

M. Dubecky et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

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Benchmarks of electronically excited states: Basis set effects on CASPT2 results

Mario R. Silva-Junior et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

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Photoisomerization of Model Retinal Chromophores: Insight from Quantum Monte Carlo and Multiconfigurational Perturbation Theory

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JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

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A fast and efficient algorithm for Slater determinant updates in quantum Monte Carlo simulations

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JOURNAL OF CHEMICAL PHYSICS (2009)

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Resonating valence bond wave function with molecular orbitals: Application to first-row molecules

Mariapia Marchi et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

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Excited states of methylene from quantum Monte Carlo

Paul M. Zimmerman et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

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A study of the fixed-node error in quantum Monte Carlo calculations of electronic transitions: The case of the singlet n→π* (CO) transition of the acrolein

Thomas Bouabca et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

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Self-consistent-field calculations of core excited states

Nicholas A. Besley et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

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Absorption Spectrum of the Green Fluorescent Protein Chromophore: A Difficult Case for ab Initio Methods?

Claudia Filippi et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

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Quantum Monte Carlo study of the cooperative binding of NO2 to fragment models of carbon nanotubes

John W. Lawson et al.

CHEMICAL PHYSICS LETTERS (2008)

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Molecular hydrogen adsorbed on benzene: Insights from a quantum Monte Carlo study

Todd D. Beaudet et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

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Neutral and charged excitations in carbon fullerenes from first-principles many-body theories

Murilo L. Tiago et al.

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Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

Marko Schreiber et al.

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Full optimization of Jastrow-Slater wave functions with application to the first-row atoms and homonuclear diatomic molecules

Julien Toulouse et al.

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Dissecting the hydrogen bond: A quantum Monte Carlo approach

Fabio Sterpone et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)

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On the computation of excited states with MCSCF methods

Mathieu Lewin

JOURNAL OF MATHEMATICAL CHEMISTRY (2008)

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Anion-π and π-π cooperative interactions regulating the self-assembly of nitrate-triazine-triazine complexes

Maurizio Zaccheddu et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2008)

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Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)

Andrew T. B. Gilbert et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2008)

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Heavy-tailed random error in quantum Monte Carlo

J. R. Trail

PHYSICAL REVIEW E (2008)

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Alternative sampling for variational quantum Monte Carlo

J. R. Trail

PHYSICAL REVIEW E (2008)

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Stable liquid hydrogen at high pressure by a novel ab initio molecular-dynamics calculation

Claudio Attaccalite et al.

PHYSICAL REVIEW LETTERS (2008)

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Troubleshooting time-dependent density-functional theory for photochemical applications: Oxirane

Felipe Cordova et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

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Targeted excited state algorithms

Jonathan J. Dorando et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

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Weak binding between two aromatic rings: Feeling the van der Waals attraction by quantum Monte Carlo methods

Sandro Sorella et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

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Energies of the first row atoms from quantum Monte Carlo

M. D. Brown et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

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Optimization of quantum Monte Carlo wave functions by energy minimization

Julien Toulouse et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

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Density functional for spectroscopy: No long-range self-interaction error, good performance for Rydberg and charge-transfer states, and better performance on average than B3LYP for ground states

Yan Zhao et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2006)

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Conical intersections and double excitations in time-dependent density functional theory

BG Levine et al.

MOLECULAR PHYSICS (2006)

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The accuracy of ab initio molecular geometries for systems containing second-row atoms -: art. no. 184107

S Coriani et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

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Direct optimization method to study constrained systems within density-functional theory

Q Wu et al.

PHYSICAL REVIEW A (2005)

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Wave function optimization in the variational Monte Carlo method

S Sorella

PHYSICAL REVIEW B (2005)

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Double excitations within time-dependent density functional theory linear response

NT Maitra et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

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A systematic theoretical investigation of the lowest valence- and Rydberg-excited singlet states of trans-butadiene.: The character of the 11Bu (V) state revisited

M Dallos et al.

THEORETICAL CHEMISTRY ACCOUNTS (2004)

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Failure of time-dependent density functional theory for long-range charge-transfer excited states: The zincbacteriochlorin-bacterlochlorin and bacteriochlorophyll-spheroidene complexes

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JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)

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Quantum Monte Carlo for electronic excitations of free-base porphyrin

A Aspuru-Guzik et al.

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Excitations in photoactive molecules from quantum Monte Carlo

F Schautz et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

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Jastrow correlation factor for atoms, molecules, and solids

ND Drummond et al.

PHYSICAL REVIEW B (2004)

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Optimized Jastrow-Slater wave functions for ground and excited states: Application to the lowest states of ethene

F Schautz et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

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Correlated geminal wave function for molecules: An efficient resonating valence bond approach

M Casula et al.

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Zero-variance zero-bias principle for observables in quantum Monte Carlo: Application to forces

R Assaraf et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

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Geminal wave functions with Jastrow correlation: A first application to atoms

M Casula et al.

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Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange

A Dreuw et al.

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QC-DMRG study of the ionic-neutral curve crossing of LiF

Ö Legeza et al.

MOLECULAR PHYSICS (2003)

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Optimization of ground- and excited-state wave functions and van der Waals clusters

MP Nightingale et al.

PHYSICAL REVIEW LETTERS (2001)

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Generalized lanczos algorithm for variational quantum Monte Carlo

S Sorella

PHYSICAL REVIEW B (2001)

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Ab initio investigation of the potential energy surfaces involved in the photophysics of s-trans-1,3-butadiene

B Ostojic et al.

CHEMICAL PHYSICS (2001)

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High accuracy many-body calculational approaches for excitations in molecules

JC Grossman et al.

PHYSICAL REVIEW LETTERS (2001)

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Quantum Monte Carlo simulations of solids

WMC Foulkes et al.

REVIEWS OF MODERN PHYSICS (2001)

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Computing forces with quantum Monte Carlo

R Assaraf et al.

JOURNAL OF CHEMICAL PHYSICS (2000)

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High-order determinantal equation-of-motion coupled-cluster calculations for electronic excited states

S Hirata et al.

CHEMICAL PHYSICS LETTERS (2000)

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Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations

KL Bak et al.

JOURNAL OF CHEMICAL PHYSICS (2000)

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