相关论文: Dual-Cone Variational Calculation of the 2-Electro…
We present a tree-tensor-network-based method to study strongly correlated systems with nonlocal interactions in higher dimensions. Although the momentum-space and quantum-chemistry versions of the density matrix renormalization group…
The electronic properties of semiconductor, vertical, double quantum dot systems with few electrons are investigated by means of analytic, configuration-interaction, and mean-field methods. The combined effect of a high magnetic field,…
We propose a new exactly solvable model of strongly correlated electrons. The model is based on a $d$-$p$ model of the CuO$_2$ plane with infinitely large repulsive interactions on Cu-sites, and it contains additional correlated-hopping,…
A method is presented for the unbiased numerical computation of two-particle response functions of correlated electron materials via a solution of the dynamical mean-field equations in the presence of a perturbing field. The power of the…
A global hybrid extension of variational two-electron reduced-density matrix (v2RDM)-driven multiconfiguration pair-density functional theory (MCPDFT) is developed. Using a linear decomposition of the electron-electron repulsion term, a…
The second-order Stark effect for a planar Dirac one-electron atom in the ground state is analyzed within the framework of the Rayleigh-Schr\"odinger perturbation theory, with the use of the Sturmian series expansion of the generalized…
We have devised and implemented a local ab initio Density Matrix Renormalization Group (DMRG) algorithm to describe multireference nondynamic correlations in large systems. For long molecules that are extended in one of their spatial…
We provide an integration of the universal, perturbative explicitly correlated [2]$_\text{R12}$-correction in the context of the Variational Quantum Eigensolver (VQE). This approach is able to increase the accuracy of the underlying…
Ab initio methods based on the second-order and higher connected moments, or cumulants, of a reference function have seen limited use in the determination of correlation energies of chemical systems throughout the years. Moment-based…
Rovibrational states of the four dimers formed by the light and the heavy isotopologues of the methane and the water molecules are computed using a potential energy surface taken from the literature. The general rovibrational energy-level…
We calculate the orbital magnetization of single and double quantum dots coupled both by Coulomb interaction and by electron tunneling. The electronic states of the quantum dots are calculated in a tight-binding model and the magnetization…
Standard variational methods tend to obtain upper bounds on the ground state energy of quantum many-body systems. Here we study a complementary method that determines lower bounds on the ground state energy in a systematic fashion, scales…
Many equations have been introduced and derived by the author indicated in the title in relation to multi-electron densities between the Hohenberg-Kohn theorems and variational principle, conversion of the non-relativistic electronic…
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…
A variational method for computing conformational properties of molecules with Lennard-Jones potentials for the monomer-monomer interactions is presented. The approach is tailored to deal with angular degrees of freedom, {\it rotors}, and…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
Fully relativistic approach to evaluate the correlation effects in highly charged ions is presented. The interelectronic-interaction contributions of first and second orders in $1/Z$ are treated rigorously within the framework of…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…
Coulomb coupled quantum dot arrays with staircase ground state configuration have been proposed in literature for enhancing heat-harvesting and refrigeration performance. However, due to their mutual Coulomb interaction, a performance…