Related papers: Car-Parrinello Molecular Dynamics on excited state…
We present a dynamical framework for modeling the motion of point-like charged particles, with or without mass, in general external electromagnetic fields. A key feature of this formulation is the treatment of time coordinate as a dynamical…
The consistency condition is tested within the particle-particle random-phase approximation (RPA), renormalized RPA (RRPA) and the self-consistent RPA (SCRPA) making use of the Richardson model of pairing. The two-particle separation energy…
We present a new method to obtain interaction part of a model Hamiltonian from the result of the first-principles calculation. The effective interaction contained in the model is determined based on the random phase approximation (RPA). In…
We developed a method for computing matrix elements of single-particle operators in the correlated random phase approximation ground state. Working with the explicit random phase approximation ground state wavefunction, we derived…
The essence of atomic structure theory, quantum chemistry, and computational materials science is solving the multi-electron stationary Schr\"odinger equation. The Quantum Monte Carlo-based neural network wave function method has surpassed…
We describe a simplified approach to simulating Raman spectra using ab initio molecular dynamics (AIMD) calculations. Our protocol relies on on-the-fly calculations of approximate molecular polarizabilities using a sum over orbitals (as…
Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as…
We perform a calculation of quantum electrodynamics effects in excited states with $l>1$ of arbitrary two-body systems up to $\alpha^6\,\mu$ order. The obtained results are valid for hadronic atoms, as long as the strong interaction effects…
We design a quantum molecular dynamics method for strongly correlated electron metals. The strong electronic correlation effects are treated within a real-space version of the Gutzwiller variational approximation (GA), which is suitable for…
Many biological processes are supported by special molecules, called motor proteins or molecular motors, that transport cellular cargoes along linear protein filaments and can reversibly associate to their tracks. Stimulated by these…
We investigate the intermolecular interactions between laser-cooled CaF and Ca, in their ground and excited electronic states, aiming to understand atom-exchange reaction pathways. Using state-of-the-art \textit{ab initio} quantum chemistry…
The Pariser-Parr-Pople model of pi-conjugated electrons is solved by the density matrix renormalization group method for the light emitting polymer, poly(para-phenylene vinylene). The energies of the primary excited states are calculated.…
Electronic excited states are central to a vast array of physical and chemical phenomena, yet accurate and efficient methods for preparing them on quantum devices remain challenging and comparatively underexplored. We introduce a general…
A new particle acceleration process in a developing Alfv\'{e}n turbulence in the course of successive parametric instabilities of a relativistic pair plasma is investigated by utilyzing one-dimensional electromagnetic full particle code.…
Utilizing quantum computer to investigate quantum chemistry is an important research field nowadays. In addition to the ground-state problems that have been widely studied, the determination of excited-states plays a crucial role in the…
Two-and-a-half-dimensional particle-in-cell plasma simulations are used to study the particle energization in expanding magnetized electron-positron plasmas with slab geometry. When the magnetized relativistic plasma with high temperature…
We describe a generalized algorithm for evaluating the steady-state solution of the density matrix equation of motion, for the pump-probe scheme, when two fields oscillating at different frequencies couple the same set of atomic transitions…
Determining quantum excited states is crucial across physics and chemistry but presents significant challenges for variational methods, primarily due to the need to enforce orthogonality to lower-energy states, often requiring…
An efficient computational algorithm to implement a local operator approach to partitioning electronic energy in general molecular systems is presented. This approach, which rigorously defines the electronic energy on any subsystem within a…
Ionized geocosmic media parameters in a thermal and a subthermal range of energy have a number of unique features. The photoresonance plasma that is formed by optical excitation of the lowest excited (resonance) atomic states is one example…