Related papers: Quantum Defect Theory for Cold Chemistry with Prod…
The accuracy of calculations of atomic Rydberg excitations cannot be judged by the usual measures, such as mean unsigned errors of many transitions. We show how to use quantum defect theory to (a) separate errors due to approximate…
Hydrogen synthesis is a clean, sustainable alternative to fossil fuel \cite{gals}. It has come of age: prototyping various aspects of hydrogen power are hot topics. In 9 out of 10 reactions, a solid catalyst is used. Here hydrogen…
We perform a comparative analysis of different computational approaches employed to explore the electronic structure of ultralong-range Rydberg molecules. Employing the Fermi pseudopotential approach, where the interaction is approximated…
We develop a linear response theory for materials collectively coupled to a cavity that is valid in all regimes of light-matter coupling, including symmetry-broken phases. We present and compare two different approaches. First, using a…
The theory relevant to the study of matter in equilibrium with the radiation field is thermal quantum electrodynamics (TQED). We present a formulation of the theory, suitable for non relativistic fluids, based on a joint functional integral…
Over 90 % of all chemical manufacture uses a solid catalyst. Related work thus responds to major societal demand. This study is of water-gas shift on platinum for hydrogen production. The close-packed Pt(111) surface catalyses this process.…
Quantum Molecular Dynamics models (QMD) are Monte Carlo approaches targeted at the description of nucleon-ion and ion-ion collisions. We have developed a QMD code, which has been used for the simulation of the fast stage of ion-ion…
In this work, we combine the recently developed double unitary coupled cluster (DUCC) theory with the adaptive, problem-tailored variational quantum eigensolver (ADAPT-VQE) to explore accuracy of unitary downfolded Hamiltonians for quantum…
We show that the precise preparation of a quantum superposition between three rotational states of an ultracold dipolar molecule generates controllable interferences in their two-body scattering dynamics and collisional rate coefficients,…
A unified chiral mean field approach is presented for QCD thermodynamics in a wide range of temperatures and densities. The model simultaneously gives a satisfactory description of lattice QCD thermodynamics and fulfills nuclear matter and…
In this paper, we generalize the improved quasi-particle model proposed in J. Cao et al., [ Phys. Lett. B {\bf711}, 65 (2012)] from finite temperature and zero chemical potential to the case of finite chemical potential and zero…
In this letter we give the equation of state of QCD at finite temperatures and densities. The recently proposed overlap improving multi-parameter reweighting technique is used to determine observables at nonvanishing chemical potentials.…
In quantum chemistry, one of the most important challenges is the static correlation problem when solving the electronic Schr\"odinger equation for molecules in the Born--Oppenheimer approximation. In this article, we analyze the tailored…
Point defects are of interest for many applications, from quantum sensing to modifying bulk properties of materials. Because of their localized orbitals, the electronic states are often strongly correlated, which has led to a proliferation…
We present a general computational protocol for the evaluation of extensive molecular response properties in complex environments within a polarizable quantum embedding framework. The approach extends multilevel density functional theory…
We present an extension of the pair coupled cluster doubles (p-CCD) method to quasiparticles and apply it to the attractive pairing Hamiltonian. Near the transition point where number symmetry gets spontaneously broken, the proposed…
Quantum calculations are reported for the stereodynamic control of the H + D$_{2}\longleftrightarrow$ D + HD chemical reaction in the energy range of 1-50 K. Stereodynamic control is achieved by a formalism similar to that reported by…
The intrinsic fluctuations, memory effects and long-range color interactions in high energy nuclear collisions imply the presence of non-Markovian processes in the fireball evolution, which affects the thermalization process towards…
Quantum-chemical processes in liquid environments impact broad areas of science, from molecular biology to geology to electrochemistry. While density-functional theory (DFT) has enabled efficient quantum-mechanical calculations which…
I present an overview of an equation of state, being developed in the chemical picture, and based on the very successful MHD equation of state. The flexibility of the chemical picture combined with the free-energy minimization procedure,…