相关论文: Characterizing a configuration interaction excited…
Similarity transformed equation-of-motion coupled cluster theory (STEOM-CC) is an alternative approach to equation-of-motion coupled cluster theory for excited states (EOMEE-CC) which uses a second similarity transformation of the…
The current understanding of finite temperature phase transitions in QCD is reviewed. A critical discussion of refined phase transition criteria in numerical lattice simulations and of analytical tools going beyond the mean-field level in…
We review our theoretical analysis of repulsively interacting three-component fermionic atoms in optical lattices. We discuss quantum phase transitions at around half filling with a balanced population by focusing on Mott transitions,…
Binding energies of the $^3P_0$ and $^3P_2$ levels of the $1s^2\,2s\,2p$ electron configuration in berylliumlike xenon are rigorously evaluated using ab initio QED approach. All relevant one- and many-electron QED contributions are…
The interaction between a two-level atom and the finite two-dimensional oscillator in the Cartesian coordinate system is addressed. The construction of the coupling between the degenerate energy states of the finite oscillator and the two…
While configuration interaction singles (CIS) provides a computationally efficient description of excited states, it systematically overestimates excitation energies and performs poorly for strongly correlated systems, partly due to the…
Self-assembly structures of gemini surfactants are characterized, among others, for their low CMC. This characteristic could be due to great hydrophobic parts in their molecular structures. That availability could imply great stability of…
Rydberg excited states of molecules pose a challenge for electronic structure calculations because of their highly diffuse electron distribution. Even large and elaborate atomic basis sets tend to underrepresent the long-range tail, overly…
We analyze the finite temperature phase diagram of QCD with fermions in the adjoint representation. The simulations performed with four dynamical Majorana fermions, which is equivalent to two Dirac fermions, show that the deconfinement and…
We expand upon the recent semi-stochastic adaptation to full configuration interaction quantum Monte Carlo (FCIQMC). We present an alternate method for generating the deterministic space without a priori knowledge of the wave function and…
It is shown that statistical mechanics is applicable to isolated quantum systems with finite numbers of particles, such as complex atoms, atomic clusters, or quantum dots in solids, where the residual two-body interaction is sufficiently…
In extensive Monte Carlo simulations the phase transition of the random field Ising model in three dimensions is investigated. The values of the critical exponents are determined via finite size scaling. For a Gaussian distribution of the…
We study transport properties of the half-filled two-dimensional (2D) Hubbard model with spatially varying interactions, where a pattern of interacting and non-interacting sites is formed. We use Determinantal Quantum Monte Carlo method to…
The QCD transition is studied on lattices up to $N_t=16$. The chiral condensate is presented as a function of the temperature, and the corresponding transition temperature is extracted. The equation of state is determined on lattices with…
Transition metal dichalcogenide superlattices provide an exciting new platform for exploring and understanding a variety of phases of matter. The moir\'e continuum Hamiltonian, of two-dimensional jellium in a modulating potential, provides…
To avoid the combinatorial computational cost of configuration interaction (CI), we have previously introduced the symmetric tensor decomposition CI (STD-CI) method, where we take advantage of the antisymmetric nature of the electronic wave…
Configuration-Interaction (CI) models are approximations to the electronic Schr\"odinger equation which are widely used for numerical electronic structure calculations in quantum chemistry. Based on our recent closed-form asymptotic results…
A mean field analysis of finite density QCD is presented including the effects of additional chiral invariant four-fermion interactions. A lattice regularization is used with N_f=4 flavors of staggered fermions. The use of the four-fermion…
The \textit{ab initio} approach is used to evaluate the excitation energies of the $2s2p \, ^{2S+1}P_J$ states from the ground state as well as the $2s2p \, ^3P_1 \rightarrow 2s2p \, ^3P_0$ and $2s2p \, ^3P_2 \rightarrow 2s2p \, ^3P_1$…
Non-standard scenarios described by effective contactlike interactions can be revealed only by searching for deviations of the measured observables from the Standard Model (SM) predictions. If deviations were indeed observed within the…