75 citations · 268 across the 18 of their papers we have counts for
19 papers
Quantum computer formulation of the FKP-operator eigenvalue problem for probabilistic learning on manifolds
Christian Soize, Loïc Joubert-Doriol, Artur F. Izmaylov
We present a quantum computing formulation to address a challenging problem in the development of probabilistic learning on manifolds (PLoM). It involves solving the spectral probl…
Optimizing Conical Intersections Without Explicit Use of Non-Adiabatic Couplings
Juan Sanz García, Rosa Maskri, Alexander Mitrushchenkov +1
We present two alternative methods for optimizing minimum energy conical intersection (MECI) molecular geometries without knowledge of the derivative coupling (DC). These methods a…
Quantum Kinetic Rates within the Nonequilibrium Steady State
Loïc Joubert-Doriol, Kenneth A. Jung, Artur F. Izmaylov +1
The nonequilibrium steady state (NESS) of a quantum network is central to a host of physical and biological scenarios. Examples include natural processes such as vision and photosy…
A variational approach for linearly dependent moving bases in quantum dynamics: application to Gaussian functions
Loïc Joubert-Doriol
In this paper, we present a variational treatment of the linear dependence for a non-orthogonal time-dependent basis set in solving the Schrödinger equation. The method is based on…
The moving crude adiabatic alternative to the adiabatic representation in excited state dynamics
Rosa Maskri, Loïc Joubert-Doriol
The choice of the electronic representation in on-the-fly quantum dynamics is crucial. The adiabatic representation is appealing since adiabatic states are readily available from q…
Controlling energy conservation in quantum dynamics with independently moving basis functions: Application to Multi-Configuration Ehrenfest
Mina Asaad, Loïc Joubert-Doriol, Artur F. Izmaylov
Application of the time-dependent variational principle to a linear combination of frozen-width Gaussians describing the nuclear wavefunction provides a formalism where the total e…
Nonadiabatic Quantum Dynamics with Frozen-Width Gaussians
Loïc Joubert-Doriol, Artur F. Izmaylov
We review techniques for simulating fully quantum nonadiabatic dynamics using the frozen-width moving Gaussian basis functions to represent the nuclear wavefunction. A choice of th…
Exploring vibrational ladder climbing in vibronic coupling models: Toward experimental observation of a geometric phase signature of a conical intersection
Hazem Daoud, Loic Joubert-Doriol, Artur F. Izmaylov +1
Conical intersections (CIs) have been widely studied using spectroscopic techniques. However, CIs have mainly been identified by rapid internal conversion transitions that take pla…
Variational nonadiabatic dynamics in the moving crude adiabatic representation: Further merging of nuclear dynamics and electronic structure
Loïc Joubert-Doriol, Artur F. Izmaylov
A new methodology of simulating nonadiabatic dynamics using frozen-width Gaussian wavepackets within the moving crude adiabatic representation with the on-the-fly evaluation of ele…
Geometric phase effects in excited state dynamics through a conical intersection in large molecules: N-dimensional linear vibronic coupling model study
Jiaru Li, Loïc Joubert-Doriol, Artur F. Izmaylov
We investigate geometric phase (GP) effects in nonadiabatic transitions through a conical intersection (CI) in an N-dimensional linear vibronic coupling (ND-LVC) model. This model…
Quantum Nonadiabatic Cloning of Entangled Coherent States
Artur F. Izmaylov, Loïc Joubert-Doriol
We propose a systematic approach to the basis set extension for nonadiabatic dynamics of entangled combination of nuclear coherent states (CSs) evolving according to the time-depen…
Topologically correct quantum nonadiabatic formalism for on-the-fly dynamics
Loic Joubert-Doriol, Janakan Sivasubramanium, Ilya G. Ryabinkin +1
On-the-fly quantum nonadiabatic dynamics for large systems greatly benefits from the adiabatic representation readily available from the electronic structure programs. However, fre…
A diabatic definition of geometric phase effects
Artur F. Izmaylov, Jiaru Li, Loic Joubert-Doriol
Electronic wave-functions in the adiabatic representation acquire nontrivial geometric phases (GPs) when corresponding potential energy surfaces undergo conical intersection (CI).…
Nuclear dynamics investigation of the initial electron transfer in the cyclobutane pyrimidine dimer lesion repair process by photolyases
Loic Joubert-Doriol, Tatiana Domratcheva, Massimo Olivucci +1
Photolyases are proteins capable of harvesting the sunlight to repair DNA damages caused by UV light. In this work we focus on the first step in the repair process of the cyclobuta…
Problem-free time-dependent variational principle for open quantum systems
Loic Joubert-Doriol, Artur F. Izmaylov
Methods of quantum nuclear wave-function dynamics have become very efficient in simulating large isolated systems using the time-dependent variational principle (TDVP). However, a…
Non-stochastic matrix Schrödinger equation for open systems
Loïc Joubert-Doriol, Ilya G. Ryabinkin, Artur F. Izmaylov
We propose an extension of the Schrödinger equation for a quantum system interacting with environment. This equation describes dynamics of auxiliary wave-functions , fr…
A perturbative formalism for electronic transitions through conical intersections in a fully quadratic vibronic model
Julia S. Endicott, Loic Joubert-Doriol, Artur F. Izmaylov
We consider a fully quadratic vibronic model Hamiltonian for studying photoinduced electronic transitions through conical intersections. Using a second order perturbative approxima…
When do we need to account for the geometric phase in excited state dynamics ?
Ilya G. Ryabinkin, Loic Joubert-Doriol, Artur F. Izmaylov
We investigate the role of the geometric phase (GP) in an internal conversion process when the system changes its electronic state by passing through a conical intersection (CI). L…
Geometric phase effects in low-energy dynamics near conical intersections: A study of the multidimensional linear vibronic coupling model
Loic Joubert-Doriol, Ilya G. Ryabinkin, Artur F. Izmaylov
In molecular systems containing conical intersections (CIs), a nontrivial geometric phase (GP) appears in the nuclear and electronic wave-functions in the adiabatic representation.…