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Core-Excited States and X-Ray Absorption Spectra From Multireference Algebraic Diagrammatic Construction Theory
Ilia M. Mazin, Alexander Yu. Sokolov
We report the development and benchmark of multireference algebraic diagrammatic construction theory (MR-ADC) for the simulations of core-excited states and X-ray absorption spectr…
Algebraic Diagrammatic Construction Theory for Simulating Charged Excited States and Photoelectron Spectra
Samragni Banerjee, Alexander Yu. Sokolov
Charged excitations are electronic transitions that involve a change in the total charge of a molecule or material. Understanding the properties and reactivity of charged species r…
Simulating Spin-Orbit Coupling With Quasidegenerate N-Electron Valence Perturbation Theory
Rajat Majumder, Alexander Yu. Sokolov
We present the first implementation of spin-orbit coupling effects in fully internally contracted second-order quasidegenerate N-electron valence perturbation theory (SO-QDNEVPT2).…
Quantifying and reducing spin contamination in algebraic diagrammatic construction theory of charged excitations
Terrence L. Stahl, Samragni Banerjee, Alexander Yu. Sokolov
Algebraic diagrammatic construction (ADC) theory is a computationally efficient and accurate approach for simulating electronic excitations in chemical systems. However, for the si…
Simulating X-ray Photoelectron Spectra With Strong Electron Correlation Using Multireference Algebraic Diagrammatic Construction Theory
Carlos E. V. de Moura, Alexander Yu. Sokolov
We present a new theoretical approach for the simulations of X-ray photoelectron spectra of strongly correlated molecular systems that combines multireference algebraic diagrammati…
Multireference Algebraic Diagrammatic Construction Theory for Excited States: Extended Second-Order Implementation and Benchmark
Ilia M. Mazin, Alexander Yu. Sokolov
We present an implementation and benchmark of new approximations in multireference algebraic diagrammatic construction theory for simulations of neutral electronic excitations and…
Efficient implementation of the single-reference algebraic diagrammatic construction theory for charged excitations: Applications to the TEMPO radical and DNA base pairs
Samragni Banerjee, Alexander Yu. Sokolov
We present an efficient implementation of the second- and third-order single-reference algebraic diagrammatic construction theory for electron attachment (EA) and ionization (IP) e…
Assessing the Orbital-Optimized Unitary Ansatz for Density Cumulant Theory
Jonathon P. Misiewicz, Justin M. Turney, Henry F. Schaefer +1
The previously proposed ansatz for density cumulant theory that combines orbital-optimization and a parameterization of the 2-electron reduced density matrix cumulant in terms of u…
Extended Second-Order Multireference Algebraic Diagrammatic Construction Theory for Charged Excitations
Koushik Chatterjee, Alexander Yu. Sokolov
We report a new implementation of multireference algebraic diagrammatic construction theory (MR-ADC) for simulations of electron attachment and ionization in strongly correlated mo…
Recent developments in the PySCF program package
Qiming Sun, Xing Zhang, Samragni Banerjee +46
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the developmen…
Third-order algebraic diagrammatic construction theory for electron attachment and ionization energies: Conventional and Green's function implementation
Samragni Banerjee, Alexander Yu. Sokolov
We present implementation of second- and third-order algebraic diagrammatic construction theory for efficient and accurate computations of molecular electron affinities (EA), ioniz…
Second-Order Multi-Reference Algebraic Diagrammatic Construction Theory for Photoelectron Spectra of Strongly Correlated Systems
Koushik Chatterjee, Alexander Yu. Sokolov
We present a second-order formulation of multi-reference algebraic diagrammatic construction theory [Sokolov, A. Yu. J. Chem. Phys. 2018, 149, 204113] for simulating photoelectron…
Simulating X-ray absorption spectra with linear-response density cumulant theory
Ruojing Peng, Andreas V. Copan, Alexander Yu. Sokolov
We present a new approach for simulating X-ray absorption spectra based on linear-response density cumulant theory (LR-DCT) [A. V. Copan and A. Yu. Sokolov, J. Chem. Theory Comput.…
Multi-reference algebraic diagrammatic construction theory for excited states: General formulation and first-order implementation
Alexander Yu. Sokolov
We present a multi-reference generalization of the algebraic diagrammatic construction theory (ADC) [J. Schirmer, Phys. Rev. A 26, 2395 (1982)] for excited electronic states. The r…
Linear-response density cumulant theory for excited electronic states
Andreas V. Copan, Alexander Yu. Sokolov
We present a linear-response formulation of density cumulant theory (DCT) that provides a balanced and accurate description of many electronic states simultaneously. In the origina…
Time-dependent N-electron valence perturbation theory with matrix product state reference wavefunctions for large active spaces and basis sets: Applications to the chromium dimer and all-trans polyenes
Alexander Sokolov, Sheng Guo, Enrico Ronca +1
In earlier work [J. Chem. Phys. 144, 064102 (2016)], we introduced a time-dependent formulation of the second-order N-electron valence perturbation theory (t-NEVPT2) which (i) had…
A time-dependent formulation of multi-reference perturbation theory
Alexander Yu. Sokolov, Garnet K. -L. Chan
We discuss the time-dependent formulation of perturbation theory in the context of the interacting zeroth-order Hamiltonians that appear in multi-reference situations. As an exampl…
A transformed framework for dynamic correlation in multireference problems
Alexander Yu. Sokolov, Garnet Kin-Lic Chan
We describe how multirefence dynamic correlation theories can be naturally obtained as single-reference correlation theories in a canonically transformed frame. Such canonically tr…