Neepa T. Maitra
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View article: Perspective on Many-Body Methods for Molecular Polaritonic Systems
Perspective on Many-Body Methods for Molecular Polaritonic Systems Open
Recent advances in strong light-matter interactions have revealed a wealth of new physical phenomena in molecules embedded in optical cavities, including modified chemical reactivity, altered excitation spectra, and novel quantum correlati…
View article: Excited-State Densities from Time-Dependent Density Functional Response Theory
Excited-State Densities from Time-Dependent Density Functional Response Theory Open
While the variational principle for excited-state energies leads to a route to obtaining excited-state densities from time-dependent density functional theory, relatively little attention has been paid to the quality of the resulting densi…
View article: Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics Open
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a specific photophysical or photochemical problem, selecting the…
View article: Capturing the Elusive Curve-Crossing in Low-Lying States of Butadiene with Dressed TDDFT
Capturing the Elusive Curve-Crossing in Low-Lying States of Butadiene with Dressed TDDFT Open
A striking example of the need to accurately capture states of double-excitation character in molecules is seen in predicting photoinduced dynamics in small polyenes. Due to the coupling of electronic and nuclear motions, the dark 21Ag sta…
View article: Electronic Coherences in Molecules: The Projected Nuclear Quantum Momentum as a Hidden Agent
Electronic Coherences in Molecules: The Projected Nuclear Quantum Momentum as a Hidden Agent Open
Electronic coherences are key to understanding and controlling photoinduced molecular transformations. We identify a crucial quantum-mechanical feature of electron-nuclear correlation, the projected nuclear quantum momenta, essential to ca…
View article: Capturing the elusive curve-crossing in low-lying states of butadiene with dressed TDDFT
Capturing the elusive curve-crossing in low-lying states of butadiene with dressed TDDFT Open
A striking example of the need to accurately capture states of double-excitation character in molecules is seen in predicting photo-induced dynamics in small polyenes. Due to the coupling of electronic and nuclear motions,the dark 2$^1$Ag …
View article: Reformulation of Time-Dependent Density Functional Theory for Nonperturbative Dynamics: The Rabi Oscillation Problem Resolved
Reformulation of Time-Dependent Density Functional Theory for Nonperturbative Dynamics: The Rabi Oscillation Problem Resolved Open
Rabi oscillations have long been thought to be out of reach in simulations using time-dependent density functional theory (TDDFT), a prominent symptom of the failure of the adiabatic approximation for nonperturbative dynamics. We present a…
View article: Exciting DeePMD: Learning excited state energies, forces, and non-adiabatic couplings
Exciting DeePMD: Learning excited state energies, forces, and non-adiabatic couplings Open
We extend the DeePMD neural network architecture to predict electronic structure properties necessary to perform non-adiabatic dynamics simulations. While learning the excited state energies and forces follows a straightforward extension o…
View article: Electronic Coherences in Molecules: The Projected Nuclear Quantum Momentum as a Hidden Agent
Electronic Coherences in Molecules: The Projected Nuclear Quantum Momentum as a Hidden Agent Open
Electronic coherences are key to understanding and controlling photo-induced molecular transformations. We identify a crucial quantum-mechanical feature of electron-nuclear correlation, the projected nuclear quantum momenta, essential to c…
View article: Reformulation of Time-Dependent Density Functional Theory for Non-Perturbative Dynamics: The Rabi Oscillation Problem Resolved
Reformulation of Time-Dependent Density Functional Theory for Non-Perturbative Dynamics: The Rabi Oscillation Problem Resolved Open
Rabi oscillations have long been thought to be out of reach in simulations using time-dependent density functional theory (TDDFT), a prominent symptom of the failure of the adiabatic approximation for non-perturbative dynamics. We present …
View article: Significance of energy conservation in coupled-trajectory approaches to non-adiabatic dynamics
Significance of energy conservation in coupled-trajectory approaches to non-adiabatic dynamics Open
Through approximating electron-nuclear correlation terms in the exact factorization approach, trajectory-based methods have been derived and successfully applied to the dynamics of a variety of light-induced molecular processes, capturing …
View article: Nonadiabatic dynamics with classical trajectories: The problem of an initial coherent superposition of electronic states
Nonadiabatic dynamics with classical trajectories: The problem of an initial coherent superposition of electronic states Open
Advances in coherent light sources and development of pump–probe techniques in recent decades have opened the way to study electronic motion in its natural time scale. When an ultrashort laser pulse interacts with a molecular target, a coh…
View article: Exact-factorization-based surface-hopping without velocity adjustment
Exact-factorization-based surface-hopping without velocity adjustment Open
While surface-hopping has emerged as a powerful method to simulate non-adiabatic dynamics in large molecules, the ad hoc nature of the necessary velocity adjustments and decoherence corrections in the algorithm somewhat reduces its reliabi…
View article: Oscillator strengths and excited-state couplings for double excitations in time-dependent density functional theory
Oscillator strengths and excited-state couplings for double excitations in time-dependent density functional theory Open
Although useful to extract excitation energies of states of double-excitation character in time-dependent density functional theory that are missing in the adiabatic approximation, the frequency-dependent kernel derived earlier [Maitra et …
View article: Nonadiabatic dynamics with classical trajectories: The problem of an initial coherent superposition of electronic states.
Nonadiabatic dynamics with classical trajectories: The problem of an initial coherent superposition of electronic states. Open
Advances in coherent light sources and development of pump-probe techniques in recent decades have opened the way to study electronic motion in its natural time-scale. When an ultrashort laser pulse interacts with a molecular target a cohe…
View article: Significance of Energy Conservation in Coupled-Trajectory Approaches to Nonadiabatic Dynamics
Significance of Energy Conservation in Coupled-Trajectory Approaches to Nonadiabatic Dynamics Open
Through approximating electron-nuclear correlation terms in the exact factorization approach, trajectory-based methods have been derived and successfully applied to the dynamics of a variety of light-induced molecular processes, capturing …
View article: Oscillator strengths and excited-state couplings for double excitations in time-dependent density functional theory
Oscillator strengths and excited-state couplings for double excitations in time-dependent density functional theory Open
Although useful to extract excitation energies of states of double-excitation character in time-dependent density functional theory that are missing in the adiabatic approximation, the frequency-dependent kernel derived earlier [J. Chem. P…
View article: Significance of energy conservation in coupled-trajectory approaches to non-adiabatic dynamics
Significance of energy conservation in coupled-trajectory approaches to non-adiabatic dynamics Open
Through approximating electron-nuclear correlation terms in the exact factorization approach, trajectory-based methods have been derived and successfully applied to the dynamics of a variety of light-induced molecular processes, capturing …
View article: Different Flavors of Exact-Factorization-Based Mixed Quantum-Classical Methods for Multistate Dynamics
Different Flavors of Exact-Factorization-Based Mixed Quantum-Classical Methods for Multistate Dynamics Open
The exact factorization approach has led to the development of new mixed quantum-classical methods for simulating coupled electron-ion dynamics. We compare their performance for dynamics when more than two electronic states are occupied at…
View article: Non-adiabatic approximations in time-dependent density functional theory: progress and prospects
Non-adiabatic approximations in time-dependent density functional theory: progress and prospects Open
Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics. Although in principle exact, the predictivity of the calc…
View article: Energy-conserving coupled trajectory mixed quantum–classical dynamics
Energy-conserving coupled trajectory mixed quantum–classical dynamics Open
The coupled-trajectory mixed quantum–classical method (CTMQC), derived from the exact factorization approach, has successfully predicted photo-chemical dynamics in a number of interesting molecules, capturing population transfer and decohe…
View article: Curing the Divergence in Time-Dependent Density Functional Quadratic Response Theory
Curing the Divergence in Time-Dependent Density Functional Quadratic Response Theory Open
The adiabatic approximation in time-dependent density functional theory is known to give an incorrect pole structure in the quadratic response function, leading to unphysical divergences in excited state-to-state transition probabilities a…
View article: Energy-Conserving Coupled Trajectory Mixed Quantum Classical Dynamics
Energy-Conserving Coupled Trajectory Mixed Quantum Classical Dynamics Open
The coupled-trajectory mixed quantum classical method (CTMQC), derived from the exact factorization approach, has successfully predicted photo-chemical dynamics in a number of interesting molecules, capturing population transfer and decohe…
View article: Non-Adiabatic Approximations in Time-Dependent Density Functional Theory: Progress and Prospects
Non-Adiabatic Approximations in Time-Dependent Density Functional Theory: Progress and Prospects Open
Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics. Although in principle exact, the predictivity of the calc…
View article: Different flavors of exact-factorization-based mixed quantum-classical methods for multistate dynamics
Different flavors of exact-factorization-based mixed quantum-classical methods for multistate dynamics Open
Coupled electron–ion dynamics via the exact factorization approach gives improved mixed quantum classical methods due to trajectory-coupling.
View article: Curing the Divergence in Time-Dependent Density Functional Quadratic Response Theory
Curing the Divergence in Time-Dependent Density Functional Quadratic Response Theory Open
The adiabatic approximation in time-dependent density functional theory (TDDFT) is known to give an incorrect pole structure in the quadratic response function, leading to unphysical divergences in excited state-to-state transition probabi…
View article: The exact exchange–correlation potential in time-dependent density functional theory: Choreographing electrons with steps and peaks
The exact exchange–correlation potential in time-dependent density functional theory: Choreographing electrons with steps and peaks Open
The time-dependent exchange–correlation potential has the unusual task of directing fictitious non-interacting electrons to move with exactly the same probability density as true interacting electrons. This has intriguing implications for …
View article: DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science
DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science Open
In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practiti…
View article: Exact Factorization Adventures: A Promising Approach for Non-Bound States
Exact Factorization Adventures: A Promising Approach for Non-Bound States Open
Modeling the dynamics of non-bound states in molecules requires an accurate description of how electronic motion affects nuclear motion and vice-versa. The exact factorization (XF) approach offers a unique perspective, in that it provides …
View article: DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science
DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science Open
In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practiti…