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Random-phase approximation correlation energies from Lanczos chains and an optimal basis set: theory and applications to the benzene dimer

The Journal of chemical physics, 2014-05, Vol.140 (18), p.18A501-18A501

Rocca, Dario

2014

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Ab initio calculations of optical absorption spectra: Solution of the Bethe-Salpeter equation within density matrix perturbation theory

The Journal of chemical physics, 2010-10, Vol.133 (16), p.164109-164109-10

2010

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

The Journal of chemical physics, 2007-07, Vol.127 (1), p.014105-014105-12

2007

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Benchmarking several van der Waals dispersion approaches for the description of intermolecular interactions

The Journal of chemical physics, 2018-02, Vol.148 (6), p.064112-064112

2018

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Establishing the accuracy of density functional approaches for the description of noncovalent interactions in ionic liquids

Physical chemistry chemical physics : PCCP, 2021-11, Vol.23 (45), p.25558-25564

2021

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Electronic structure of 2D quaternary materials and of their van der Waals heterostructures

Journal of applied physics, 2021-08, Vol.130 (6)

2021

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Beyond Conformational Control: Effects of Noncovalent Interactions on Molecular Electronic Properties of Conjugated Polymers

JACS Au, 2021-12, Vol.1 (12), p.2182-2187

2021

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Improving the Efficiency of Beyond-RPA Methods within the Dielectric Matrix Formulation: Algorithms and Applications to the A24 and S22 Test Sets

Journal of chemical theory and computation, 2017-11, Vol.13 (11), p.5432-5442

2017

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Electronic properties of several two dimensional halides from ab initio calculations

Beilstein journal of nanotechnology, 2019, Vol.10 (1), p.823-832

2019

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Ab Initio Optoelectronic Properties of Silicon Nanoparticles: Excitation Energies, Sum Rules, and Tamm–Dancoff Approximation

Journal of chemical theory and computation, 2014-08, Vol.10 (8), p.3290-3298

2014

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Two-dimensional silicon and carbon monochalcogenides with the structure of phosphorene

Beilstein journal of nanotechnology, 2017-06, Vol.8 (1), p.1338-1344

2017

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Coupled cluster finite temperature simulations of periodic materials via machine learning

npj computational materials, 2024-04, Vol.10 (1), p.68-7, Article 68

2024

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Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory

Chemical Society reviews, 2013-03, Vol.42 (6), p.2437-2469

2013

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Optical properties of tungsten trioxide from first-principles calculations

Physical review. B, Condensed matter and materials physics, 2013-04, Vol.87 (16), Article 165203

2013

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Improving accuracy and efficiency of calculations of photoemission spectra within the many-body perturbation theory

Physical review. B, Condensed matter and materials physics, 2012-02, Vol.85 (8), Article 081101

2012

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Random phase approximation correlation energy using a compact representation for linear response functions: application to solids

Journal of physics. Condensed matter, 2016-01, Vol.28 (3), p.035201-035201

2016

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Solving the Schrödinger Equation in the Configuration Space with Generative Machine Learning

Journal of chemical theory and computation, 2023-05, Vol.19 (9), p.2484-2490

2023

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Role of Solvent in the Energy Level Alignment of Dye-Sensitized NiO Interfaces

Journal of physical chemistry. C, 2017-10, Vol.121 (40), p.22286-22294

2017

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Methanol carbonylation over acid mordenite: Insights from ab initio molecular dynamics and machine learning thermodynamic perturbation theory

Journal of catalysis, 2021-04, Vol.396, p.166-178

2021

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Solving the Schrödinger Equation in the Configuration Space with Generative Machine Learning

Journal of chemical theory and computation, 2023-05, Vol.19 (9), p.2484-2490

2023

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Ab Initio Calculations of Free Energy of Activation at Multiple Electronic Structure Levels Made Affordable: An Effective Combination of Perturbation Theory and Machine Learning

Journal of chemical theory and computation, 2020-10, Vol.16 (10), p.6049-6060

2020

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First-principles engineering of charged defects for two-dimensional quantum technologies

Physical review materials, 2017-12, Vol.1 (7), Article 071001

2017

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Turbo charging time-dependent density-functional theory with Lanczos chains

The Journal of chemical physics, 2008-04, Vol.128 (15), p.154105-154105

2008

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Computing RPA Adsorption Enthalpies by Machine Learning Thermodynamic Perturbation Theory

Journal of chemical theory and computation, 2019-11, Vol.15 (11), p.6333-6342

2019

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Establishing the accuracy of density functional approaches for the description of noncovalent interactions in biomolecules

Physical chemistry chemical physics : PCCP, 2020-10, Vol.22 (38), p.21685-21695

2020

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Random-phase approximation correlation energies from Lanczos chains and an optimal basis set: theory and applications to the benzene dimer

Ab initio calculations of optical absorption spectra: Solution of the Bethe-Salpeter equation within density matrix perturbation theory

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

Benchmarking several van der Waals dispersion approaches for the description of intermolecular interactions

Establishing the accuracy of density functional approaches for the description of noncovalent interactions in ionic liquids

Electronic structure of 2D quaternary materials and of their van der Waals heterostructures

Beyond Conformational Control: Effects of Noncovalent Interactions on Molecular Electronic Properties of Conjugated Polymers

Improving the Efficiency of Beyond-RPA Methods within the Dielectric Matrix Formulation: Algorithms and Applications to the A24 and S22 Test Sets

Electronic properties of several two dimensional halides from ab initio calculations

Ab Initio Optoelectronic Properties of Silicon Nanoparticles: Excitation Energies, Sum Rules, and Tamm–Dancoff Approximation

Two-dimensional silicon and carbon monochalcogenides with the structure of phosphorene

Coupled cluster finite temperature simulations of periodic materials via machine learning

Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory

Optical properties of tungsten trioxide from first-principles calculations

Improving accuracy and efficiency of calculations of photoemission spectra within the many-body perturbation theory

Random phase approximation correlation energy using a compact representation for linear response functions: application to solids

Solving the Schrödinger Equation in the Configuration Space with Generative Machine Learning

Role of Solvent in the Energy Level Alignment of Dye-Sensitized NiO Interfaces

Methanol carbonylation over acid mordenite: Insights from ab initio molecular dynamics and machine learning thermodynamic perturbation theory

Solving the Schrödinger Equation in the Configuration Space with Generative Machine Learning

Ab Initio Calculations of Free Energy of Activation at Multiple Electronic Structure Levels Made Affordable: An Effective Combination of Perturbation Theory and Machine Learning

First-principles engineering of charged defects for two-dimensional quantum technologies

Turbo charging time-dependent density-functional theory with Lanczos chains

Computing RPA Adsorption Enthalpies by Machine Learning Thermodynamic Perturbation Theory

Establishing the accuracy of density functional approaches for the description of noncovalent interactions in biomolecules

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