Related papers: Car-Parrinello Molecular Dynamics on excited state…
Probing the real time dynamics of a reacting molecule remains one of the central challenges in chemistry. In this letter we show how the time-dependent wavefunction of an excited-state reacting molecule can be completely reconstructed from…
We present a method for finding individual excited states' energy stationary points in complete active space self-consistent field theory that is compatible with standard optimization methods and highly effective at overcoming difficulties…
Highly excited vibrational states of an isolated molecule encode the vibrational energy flow pathways in the molecule. Recent studies have had spectacular success in understanding the nature of the excited states mainly due to the extensive…
Excited states of the nucleon are described as RPA configurations on a mean--field ground state taken from the MIT bag model. A residual interaction of a structure as in the Nambu--Jona--Lasinio model is used. The particle-hole states are…
An iterative method we previously proposed to compute nuclear strength functions is developed to allow it to accurately calculate properties of individual nuclear states. The approach is based on the quasi-particle-random-phase…
Random Phase Approximation (RPA) is the theory most commonly used to describe the excitations of many-body systems. In this article, the secular equations of the theory are obtained by using three different approaches: the equation of…
Understanding the quantum dynamics of strongly coupled molecule-cavity systems remains a significant challenge in molecular polaritonics. This work develops a comprehensive self-consistent model simulating electromagnetic interactions of…
In order to study the structure of excited states we perform a variational calculation after spin parity projection (VAP) within the framework of Antisymmetrized Molecular Dynamics (AMD). The framework is proven to be a new powerful…
We introduce a theoretical approach to study the quantum-dissipative dynamics of electronic excitations in macromolecules, which enables to perform calculations in large systems and cover long time intervals. All the parameters of the…
In bulk systems, molecules are routinely identified by their vibrational spectrum using Raman or infrared spectroscopy. In recent years, vibrational excitation lines have been observed in low-temperature conductance measurements on single…
A numerical simulation of vibrational excitation of molecules was devised, and used to excite computational models of common molecules into a prescribed, pure, normal vibration mode in the ground electronic state, with varying, controlable…
Computer simulation methods, such as Monte Carlo or Molecular Dynamics, are very powerful computational techniques that provide detailed and essentially exact information on classical many-body problems. With the advent of ab-initio…
The authors present a technique using variational Monte Carlo to solve for excited states of electronic systems. The technique is based on enforcing orthogonality to lower energy states, which results in a simple variational principle for…
A novel quantum dynamical method to simulate vibronic reaction dynamics in molecules at metal surfaces is proposed. The method is based on the hierarchical quantum master equation approach and uses a discrete variable representation of the…
We revisit the connection between equation-of-motion coupled cluster (EOM-CC) and random phase approximation (RPA) explored recently by Berkelbach [J. Chem. Phys. 149, 041103 (2018)] and unify various methodological aspects of these diverse…
CP-PAW is a combined electronic structure and ab-initio molecular dynamics code to perform mixed quantum and classical simulations of atomistic condensed phase systems, such as solids, liquids, and molecular systems. As the name suggests,…
We present a new formulation of ab initio molecular dynamics which exploits the efficiency of plane waves in adaptive curvilinear coordinates, and thus provides an accurate treatment of first-row elements. The method is used to perform a…
The random phase approximation (RPA) has received a considerable interest in the field of modeling systems where noncovalent interactions are important. Its advantages over widely used density functional theory (DFT) approximations are the…
The coupling of excited states and ionic dynamics is the basic and challenging point for the materials response at extreme conditions. In laboratory, the intense laser produces transient nature and complexity with highly nonequilibrium…
The status of different extensions of the Random Phase Approximation (RPA) is reviewed. The general framework is given within the Equation of Motion Method and the equivalent Green's function approach for the so-called Self-Consistent RPA…