Related papers: Modeling Electronic Excited States of Molecules in…
State-specific electronic structure theory provides a route towards balanced excited-state wave functions by exploiting higher-energy stationary points of the electronic energy. Multiconfigurational wave function approximations can describe…
Understanding the non-equilibrium behavior of stainless steel under extreme electronic excitation remains a critical challenge for laser processing and radiation science. We employ a hybrid framework integrating density-functional tight…
A lattice model for the study of mixtures of associating liquids is proposed. Solvent and solute are modeled by adapting the associating lattice gas (ALG) model. The nature of interaction solute/solvent is controlled by tuning the energy…
The first excited 2+ energy states of nuclei give many substantial information related to the nuclear structure. Including these levels, all excited states of nuclei are shown regularities in spin, parity and energy. In the even-even…
Molecular design requires systematic and broadly applicable methods to extract structure-property relationships. The focus of this study is on learning thermodynamic properties from molecular-liquid simulations. The methodology relies on an…
Implicit electron-density solvation models based on joint density-functional theory offer a computationally efficient solution to the problem of calculating thermodynamic quantities of solvated systems from firstprinciples quantum…
Machine learning (ML) has shown to advance the research field of quantum chemistry in almost any possible direction and has recently also entered the excited states to investigate the multifaceted photochemistry of molecules. In this paper,…
A general expression is obtained for the matrix element of an m-body operator between coherent states constructed from multiple orthogonal coherent boson species. This allows the coherent state formalism to be applied to states possessing…
Capture of electrons by nuclei is an important process in stellar environments where excited nuclear states are thermally populated. However, accurate treatment for excited configurations in electron capture (EC) rates has been an unsolved…
We show that individual vibrational modes in single-molecule junctions with asymmetric molecule-lead coupling can be selectively excited by applying an external bias voltage. Thereby, a non-statistical distribution of vibrational energy can…
Phenomena analogous to ground state quantum phase transitions have recently been noted to occur among states throughout the excitation spectra of certain many-body models. These excited state phase transitions are manifested as simultaneous…
The dynamics of solid-liquid interfaces controlled by solute precipitation and/or dissolution due to the chemical reaction at the interface were computed in two dimensions using a phase field models. Sharp-interface asymptotic analysis…
Accurate modeling of the solvent environment for biological molecules is crucial for computational biology and drug design. A popular approach to achieve long simulation time scales for large system sizes is to incorporate the effect of the…
We consider the model of quantum dots interacting with coherent radiation when the relaxation processes may be neglected. The system under investigation consists of two discrete energy levels of the quantum dots in the presence of strong…
We report an investigation of the low-lying excited states of the YbF molecule--a candidate molecule for experimental measurements of the electron electric dipole moment--with 2-component based multi-reference configuration interaction…
In this paper, we perform large-scale electron-correlated calculations of optoelectronic properties of rectangular graphene-like polycyclic aromatic hydrocarbon molecules. Theoretical methodology employed in this work is based upon…
The inelastic scattering of electrons is one route to study the vibrational and electronic properties of materials. Such experiments, also called electron energy-loss spectroscopy, are particularly useful for the investigation of the…
A continuum electromechanical model is proposed to describe the membrane curvature induced by electrostatic interactions in a solvated protein-membrane system. The model couples the macroscopic strain energy of membrane and the…
We present an exact solution of an experimentally realizable and strongly interacting one-dimensional spin system which is a limiting case of a quantum Ising model with long range interaction in a transverse and longitudinal field.…
Vibrational coherences in ultrafast pump-probe (PP) and 2D electronic spectroscopy (2DES) provide insight into the excited state dynamics of molecules. Femtosecond coherence spectra (FCS) and 2D beat maps yield information about…