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A general time-domain formulation of equation-of-motion coupled-cluster theory for linear spectroscopy

artículo científico publicado en 2019

An adiabatic connection for doubly-occupied configuration interaction wave functions

artículo científico publicado en 2019

Analytic Energy Gradients for Variational Two-Electron Reduced-Density Matrix Methods within the Density Fitting Approximation

scientific article published on 14 December 2018

Analytic Energy Gradients for Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Theory.

artículo científico publicado en 2017

Global Hybrid Multiconfiguration Pair-Density Functional Theory

artículo científico publicado en 2020

Heterogeneous CPU + GPU Algorithm for Variational Two-Electron Reduced-Density Matrix-Driven Complete Active-Space Self-Consistent Field Theory

scientific article published on 09 October 2019

Modeling core-level excitations with variationally optimized reduced-density matrices and the extended random phase approximation

scientific article published on 01 December 2018

Psi4 1.4: Open-source software for high-throughput quantum chemistry

artículo científico publicado en 2020

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.

artículo científico publicado en 2018

Radical Dimerization in a Plastic Organic Crystal Leads to Structural and Magnetic Bistability with Wide Thermal Hysteresis

artículo científico publicado en 2019

Real-Time Time-Dependent Electronic Structure Theory

artículo científico publicado en 2020

Relativistic Real-Time Time-Dependent Equation-of-Motion Coupled-Cluster

scientific article published on 05 November 2019

Simulation of Near-Edge X-ray Absorption Fine Structure with Time-Dependent Equation-of-Motion Coupled-Cluster Theory.

artículo científico publicado en 2017

Size-extensive seniority-zero energy functionals derived from configuration interaction with double excitations

scientific article published on 01 June 2020

Spatial and Spin Symmetry Breaking in Semidefinite-Programming-Based Hartree-Fock Theory

scientific article published on 16 April 2018

Testing the parametric two-electron reduced-density-matrix method with improved functionals: Application to the conversion of hydrogen peroxide to oxywater ⬇️

artículo científico publicado el 7 de mayo de 2011

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