Related papers: Transition moments for STEOM-CCSD with core triple…
The analytic gradient theory for both iterative and non-iterative coupled-cluster approximations that include connected quadruple excitations is presented. These methods include, in particular, CCSDT(Q), which is an analog of the well-known…
The importance of torsion vibration in the transmission of life information is indicated. The localization of quantum torsion state is proved. Following these analyses a formalism on the quantum theory of conformation-electron system is…
Time-dependent response theories are foundational to the development of algorithms that determine quantum properties of electronic excited states of molecules and periodic systems. They are employed in wave-function, density-functional, and…
Transitions of many-particle quantum systems between distinct phases at absolute-zero temperature, known as quantum phase transitions, require an exacting treatment of particle correlations. In this work, we present a general…
We consider the role of quantum effects in the transfer of hyrogen-like species in enzyme-catalysed reactions. This study is stimulated by claims that the observed magnitude and temperature dependence of kinetic isotope effects imply that…
Asymptotics-based configuration-interaction (CI) methods [G. Friesecke and B. D. Goddard, Multiscale Model. Simul. 7, 1876 (2009)] are a class of CI methods for atoms which reproduce, at fixed finite subspace dimension, the exact…
The core excitation, being an important reaction mechanism, so far is not properly included in most calculations of three-body nuclear reactions. We aim to include the excitation of the core nucleus using an exact Faddeev-type framework for…
Core-excitation effects in the scattering of two-body halo nuclei have been investigated in previous works. In particular, these effects have been found to affect in a significant way the breakup cross sections of neutron-halo nuclei with a…
The detailed analysis of excitation function of elliptical flow by taking into account the nature of equation of state, nucleon-nucleon cross sections as well as momentum dependent interactions is performed within Quantum Molecular Dynamics…
We construct a new effective field theory approach to the equation of state (EoS), dubbed pseudo-confomal model "PCM," for nuclear and compact star matter entirely in terms of effective hadron degrees of freedom. The possible transition at…
The potential of mean-field decomposition techniques in interpreting electronic transitions in molecules is explored, particularly, the usefulness of these for offering computational signatures of different classes of such excitations. When…
A well-known approach to describe the dynamics of an open quantum system is to compute the master equation evolving the reduced density matrix of the system. This approach plays an important role in describing excitation transfer through…
Crystal-structure match (CSM), the atom-to-atom correspondence between two crystalline phases, is used extensively to describe solid-solid phase transition (SSPT) mechanisms. However, existing computational methods cannot account for all…
An implementation of the coupled-cluster single- and double excitations (CCSD) method on two-dimensional quantum dots is presented. Advantages and limitations are studied through comparison with other high accuracy approaches for two to…
This is the second part of a work aimed at constructing the stress-energy tensor of conformal field theory (CFT) as a local "object" in conformal loop ensembles (CLE). This work lies in the wider context of re-constructing quantum field…
Quantum phase transitions between competing ground-state shapes of atomic nuclei with an odd number of protons or neutrons are investigated in a microscopic framework based on nuclear energy density functional theory and the…
Data for inelastic processes due to hydrogen atom collisions with iron are needed for accurate modelling of the iron spectrum in late-type stars. Excitation and charge transfer in low-energy Fe+H collisions is studied theoretically using a…
This chapter gives an introduction to qualitative and quantitative topological analyses of molecular electronic transitions. Among the possibilities for qualitatively describing how the electronic structure of a molecule is reorganized upon…
An interesting physical process has been unveiled: dynamical core excitation during a breakup reaction of loosely bound $core+N$ systems. These reactions are typically used to extract spectroscopic information and/or astrophysical…
Evidence for the existence of a second finite-temperature transition in quantum chromodynamics (QCD) is obtained through the study of centre vortex geometry and its evolution with temperature. The dynamical anisotropic ensembles of the…