Related papers: Significant Conditions on the Two-electron Reduced…
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 non-relativistic interacting electron gas in an external field of positively charged massive cores is dealt with in the scheme of second quantization. Ladder operators that change between stationary states of contiguous energy…
We consider density matrices which are sums of projectors on states spanning irreducible representations of the permutation group of L sites (eigenstates of permutational invariant quantum system with L sites) and construct the reduced…
This paper derives and demonstrates a new, purely density-based ab initio approach for calculation of the energies and properties of many-electron systems. It is based upon the discovery of relationships that govern the "mechanics" of the…
An alternative method is introduced to solve a simple two-dimensional models describing vibrational excitation and dissociation processes during the electron-molecule collisions. The model works with one electronic and one nuclear degree of…
The dissociation of $\rm N_2$ and $\rm N_2^+$ has been studied by using the \emph{ab initio} Density Matrix Renormalization Group (DMRG) method. Accurate Potential Energy Surfaces (PES) have been obtained for the electronic ground states of…
We present a necessary and sufficient condition for three qutrit density matrices to be the one-particle reduced density matrices of a pure three-qutrit quantum state. The condition consists of seven classes of inequalities satisfied by the…
In practical implementations of density-functional theory, the only term where an orbital description is needed is the kinetic one. Even this term in principle depends on the density only, but its explicit form is unknown. We provide a…
The reduced density matrix (RDM) plays a key role in quantum entanglement and measurement, as it allows the extraction of almost all physical quantities related to the reduced degrees of freedom. However, restricted by the degrees of…
We investigate the canonical forms of positive partial transposition (PPT) density matrices in ${\cal C}^2 \otimes {\cal C}^M \otimes {\cal C}^N$ composite quantum systems with rank $N$. A general expression for these PPT states are…
General theorem describing a relation between diagonal of one-electron density matrix and a certain class of many-electron ensembles of determinant states is proved. As a corollary to this theorem a constructive proof of sufficiency of…
In this work we investigate the computational complexity of the pure consistency of local density matrices (PureCLDM) and pure N-representability (Pure-N-Representability; analog of PureCLDM for bosonic or fermionic systems) problems. In…
An extended electron model fully recovers many of the experimental results of quantum mechanics while it avoids many of the pitfalls and remains generally free of paradoxes. The formulation of the many-body electronic problem here resembles…
Molecular simulations generally require fermionic encoding in which fermion statistics are encoded into the qubit representation of the wave function. Recent calculations suggest that fermionic encoding of the wave function can be bypassed,…
The aim of this note is to establish two Radon--Nikodym type theorems for nonnegative Hermitian forms defined on a real or complex vector space. We apply these results to prove the known Radon--Nikodym theorems of the theory of…
Describing time-dependent many-body systems where correlation effects play an important role remains a major theoretical challenge. In this paper we develop a time-dependent many-body theory that is based on the two-particle reduced density…
The $\Delta$NO two-electron density matrix (2-RDM) and energy expression are derived from a multideterminantal wave function. The approximate $\Delta$NO 2-RDM is combined with an on-top density functional and a double-counting correction to…
We consider a bipartite quantum system H_A x H_B with M=dim H_A and N=dim H_B. We study the set E of extreme points of the compact convex set of all states having positive partial transpose (PPT) and its subsets E_r={rho in E: rank rho=r}.…
We study the existence of positive solutions for the following class of $(p,q)$-Laplacian coupled systems \[ \left\{ \begin{array}{lr} -\Delta_{p} u+a(x)|u|^{p-2}u=f(u)+ \alpha\lambda(x)|u|^{\alpha-2}u|v|^{\beta}, & x\in\mathbb{R}^{N},…
Recent advancements in photon induced near-field electron microscopy (PINEM) enable the preparation, coherent manipulation and characterization of free-electron quantum states. The available measurement consists of electron energy…