96 citations · 504 across the 12 of their papers we have counts for
13 papers
A short trajectory is all you need: A transformer-based model for long-time dissipative quantum dynamics
Luis E. Herrera Rodríguez, Alexei A. Kananenka
In this communication we demonstrate that a deep artificial neural network based on a transformer architecture with self-attention layers can predict the long-time population dynam…
A systematic study of the role of dissipative environment in regulating entanglement and exciton delocalization in the Fenna-Matthews-Olson complex
Luis E. Herrera Rodríguez, Alexei A. Kananenka
In this Article we perform a systematic study of the global entanglement and exciton coherence length dynamics coherence in natural light-harvesting system Fenna-Matthews-Olson (FM…
QD3SET-1: A Database with Quantum Dissipative Dynamics Data Sets
Arif Ullah, Luis E. Herrera Rodriguez, Pavlo O. Dral +1
Simulations of the dynamics of dissipative quantum systems utilize many methods such as physics-based quantum, semiclassical, and quantum-classical as well as machine learning-base…
A comparative study of different machine learning methods for dissipative quantum dynamics
Luis E. Herrera Rodriguez, Arif Ullah, Kennet J. Rueda Espinosa +2
It has been recently shown that supervised machine learning (ML) algorithms can accurately and efficiently predict the long-time populations dynamics of dissipative quantum systems…
Convolutional neural networks for long-time dissipative quantum dynamics
Luis E. Herrera Rodriguez, Alexei A. Kananenka
Exact numerical simulations of dynamics of open quantum systems often require immense computational resources. We demonstrate that a deep artificial neural network comprised of con…
Combining Density Functional Theory and Green's Function Theory: Range-Separated, Non-local, Dynamic, and Orbital-Dependent Hybrid Functional
Alexei A. Kananenka, Dominika Zgid
We present a rigorous framework that combines single-particle Green's function theory with density functional theory based on a separation of electron-electron interactions into sh…
Rigorous ab initio quantum embedding for quantum chemistry using Green's function theory: screened interaction, non-local self-energy relaxation, orbital basis, and chemical accuracy
Tran Nguyen Lan, Alexei A. Kananenka, Dominika Zgid
We present a detailed discussion of self-energy embedding theory (SEET) which is a quantum embedding scheme allowing us to describe a chosen subsystem very accurately while keeping…
Efficient temperature-dependent Green's function methods for realistic systems: using cubic spline interpolation to approximate Matsubara Green's functions
Alexei A. Kananenka, Alicia Rae Welden, Tran Nguyen Lan +2
The popular, stable, robust and computationally inexpensive cubic spline interpolation algorithm is adopted and used for finite temperature Green's function calculations of realist…
Towards ab initio self-energy embedding theory in quantum chemistry
Tran Nguyen Lan, Alexei A. Kananenka, Dominika Zgid
The self-energy embedding theory (SEET), in which the active space self-energy is embedded in the self-energy obtained from a perturbative method treating the non-local correlation…
Efficient temperature-dependent Green's functions methods for realistic systems: compact grids for orthogonal polynomial transforms
Alexei A. Kananenka, Jordan J. Phillips, Dominika Zgid
The temperature-dependent Matsubara Green's function that is used to describe temperature-dependent behavior is expressed on a numerical grid. While such a grid usually has a coupl…
Fractional charge and spin errors in self-consistent Green's function theory
Jordan J. Phillips, Alexei A. Kananenka, Dominika Zgid
We examine fractional charge and spin errors in self-consistent Green's function theory within a second-order approximation (GF2). For GF2 it is known that the summation of diagram…
Systematically improvable multi-scale solver for correlated electron systems
Alexei A. Kananenka, Emanuel Gull, Dominika Zgid
The development of numerical methods capable of simulating realistic materials with strongly correlated electrons, with controllable errors, is a central challenge in quantum many-…
Accurate and efficient approximation to the optimized effective potential for exchange
Ilya G. Ryabinkin, Alexei A. Kananenka, Viktor N. Staroverov
We devise an efficient practical method for computing the Kohn-Sham exchange-correlation potential corresponding to a Hartree-Fock electron density. This potential is almost indist…