Related papers: Prediction of electronic couplings for molecular c…
We illustrate the scope of Time Dependent Density Functional Theory (TDDFT) for strongly correlated (lattice) models out of equilibrium. Using the exact many body time evolution, we reverse engineer the exact exchange correlation (xc)…
A global hybrid extension of variational two-electron reduced-density matrix (v2RDM)-driven multiconfiguration pair-density functional theory (MCPDFT) is developed. Using a linear decomposition of the electron-electron repulsion term, a…
Diabatic states and the couplings between them are important for quantifying, elucidating, and predicting the rates and mechanisms of many chemical and biochemical processes. Here, we propose and investigate approaches to accurately compute…
Photo-active systems are characterized by their capacity of absorbing light energy and transforming it. Usually, more than one chromophore is involved in the light absorption and excitation transport processes in complex systems.…
Despite the variety of available computational approaches, state-of-the-art methods for calculating excitation energies such as time-dependent density functional theory (TDDFT), are computationally demanding and thus limited to moderate…
The electron temperature dependent electron density of states, Fermi-Dirac distribution, and electron-phonon spectral function are computed as prerequisites before achieving effective electron-phonon coupling factor. The obtained coupling…
Machine learning has emerged as a powerful tool for predicting molecular properties in chemical reaction networks with reduced computational cost. However, accurately predicting energies of transition state (TS) structures remains a…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
Time-Dependent Density Functional Theory (TDDFT) has been currently established as a computationally cheaper, yet effective, alternative to the Many-Body Perturbation Theory (MBPT) for calculating the optical properties of solids. Within…
We investigate the impact of choosing regressors and molecular representations for the construction of fast machine learning (ML) models of thirteen electronic ground-state properties of organic molecules. The performance of each…
The performance of time-independent, orbital optimized calculations of excited states is assessed with respect to charge transfer excitations in organic molecules in comparison to the linear-response time-dependent density functional theory…
Electron-ion interactions play a central role for the energy relaxation processes and ultra-fast structure dynamics in laser-heated matter. The accurate prediction of the electron-ion energy exchange in a transient excited two-temperature…
Benchmarks that span a broad swath of chemical space, such as GMTKN55, are very useful for assessing progress in the quest for more universal DFT functionals. We find that the WTMAD2 metrics for a great number of functionals show a clear…
The treatment of atomic anions with Kohn-Sham density functional theory (DFT) has long been controversial since the highest occupied molecular orbital (HOMO) energy, $E_{HOMO}$, is often calculated to be positive with most approximate…
Almost all time-dependent density-functional theory (TDDFT) calculations of excited states make use of the adiabatic approximation, which implies a frequency-independent exchange-correlation kernel that limits applications to…
Perhaps the simplest first-principles approach to electronic structure is to fit the charge distribution of each orbital pair and use those fits wherever they appear in the entire electron-electron (EE) interaction energy. The charge…
The nuclear time-dependent density functional theory (TDDFT) is a tool of choice for describing various dynamical phenomena in atomic nuclei. In a recent study, we reported an extension of the framework - the multiconfigurational TDDFT…
The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavorable compute costs of electronic structure calculations with molecular size. Simple electronic structure theories, like…
In this work we have studied a new functional for the correlation energy obtained from the exact-exchange (EXX) approximation within time-dependent density functional theory (TDDFT). Correlation energies have been calculated for a number of…
By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semi-local density functional theory (DFT), and thereby furnish a more accurate and reliable description of the electronic structure in…