相关论文: Dual-Cone Variational Calculation of the 2-Electro…
Linear response (LR) is an important tool in the computational chemist's toolbox. It is therefore no surprise that the emergence of quantum computers has led to a quantum version, quantum LR (qLR). However, the current quantum era of…
In this paper a new look on the electro-magnetic duality is presented and appropriately exploited. The duality analysis in the nonrelativistic and relativistic formulations is shown to lead to the idea the mathematical model field to be a…
Strongly correlated systems containing d/f-electrons present a challenge to conventional density functional theory (DFT), such as the widely used local density approximation (LDA) or generalized gradient approximation (GGA). In this work,…
We demonstrate the power of a first principle-based and practicable method that allows for the perturbative computation of reduced density matrix elements of an open quantum system without making use of any master equations. The approach is…
As a new approach to efficiently describe correlation effects in the relativistic quantum world we propose to consider reduced density matrix functional theory, where the key quantity is the first-order reduced density matrix (1-RDM). In…
The correlation between electrons in different quantum wires is expected to affect the electronic properties of quantum electron-electron biwire systems. Here, we use the variational Monte Carlo method to study the ground-state properties…
We derive a self-consistent local variant of the Thomas-Fermi approximation for (quasi-)two-dimensional (2D) systems by localizing the Hartree term. The scheme results in an explicit orbital-free representation of the electron density and…
An electrodynamical coupled cluster (CC) methodology starting from a covariant formalism and an equal time approximation, and finally based on the Dirac-Fock picture of the electron and positron fields and Coulomb gauge, is given here. The…
Density functional theory (DFT) calculations of charged molecules and surfaces are critical to applications in electro-catalysis, energy materials and related fields of materials science. DFT implementations such as the Vienna ab-initio…
We present a highly flexible computational scheme for studying correlated electrons confined by an arbitrary external potential in two-dimensional semiconductor quantum dots. The method starts by a Lagrange mesh calculation for the…
The Density Matrix Renormalization Group (DMRG) has become a powerful numerical method that can be applied to low-dimensional strongly correlated fermionic and bosonic systems. It allows for a very precise calculation of static, dynamic and…
Tensor hypercontraction is a method that allows the representation of a high-rank tensor as a product of lower-rank tensors. In this paper, we show how tensor hypercontraction can be applied to both the electron repulsion integral (ERI)…
We present the expansion to the expectation value coupled cluster theory (XCC) to the wavefunctions that include the inter electronic distances $r_{12}$ explicitly. We have extended our algebraic manipulation code \paldus to deal with the…
A momentum-space approach of the density-matrix renormalization-group (DMRG) method is developed. Ground state energies of the Hubbard model are evaluated using this method and compared with exact diagonalization as well as quantum…
The electric interaction between two nearby evolving electrons triggers the correlation between their waves and governs the operation of logical devices called Coulomb entanglers. Of technological interest in the presence of magnetic fields…
The capability of density-functional theory to deal with the ground-state of strongly correlated low-dimensional systems, such as semiconductor quantum dots, depends on the accuracy of functionals developed for the exchange and correlation…
We study the decomposition of the Coulomb integrals of periodic systems into a tensor contraction of six matrices of which only two are distinct. We find that the Coulomb integrals can be well approximated in this form already with small…
We compute the electronic and emission properties of Coulomb-correlated multi-particle states (X$^0$, X$^\pm$, XX) in weakly confining GaAs/AlGaAs quantum dots using an 8-band $\mathbf{k}\!\cdot\!\mathbf{p}$ model coupled to continuum…
Recent advances in quantum crystallography have shown that, beyond conventional charge density refinement, a one-electron reduced density matrix (1-RDM) satisfying N-representability conditions can be reconstructed using jointly…
We study a two-dimensional system of two Coulombically interacting electrons in an external harmonic confining potential. More precisely, we present calculations for the singlet ground-state of the system. We explain the nature of the…