Related papers: Variational Determination of the Two-Electron Redu…
One of the major computational bottlenecks in one-body reduced density matrix (1RDM) functional theory is the evaluation of approximate 1RDM functionals and their derivatives. The reason is that more advanced approximate functionals are…
The Minimum Variance Distortionless Response (MVDR) beamforming technique is widely applied in array systems to mitigate interference. However, applying MVDR to large arrays is computationally challenging; its computational complexity…
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…
The energy minimization involved in density functional calculations of electronic systems can be carried out using an exponential transformation that preserves the orthonormality of the orbitals. The energy of the system is then represented…
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…
Discovery of electrocatalytic materials for high-performance energy conversion and storage applications relies on the adequate characterization of their intrinsic activity, which is currently hindered by the dearth of a protocol for…
The power and energy consumption of resistive switching devices can be lowered by reducing their active layer dimensions. Efforts to push this low-energy switching property to its limits have led to the investigation of active regions made…
The variational determination of the two-particle density matrix is an interesting, but not yet fully explored technique that allows to obtain ground-state properties of a quantum many-body system without reference to an $N$-particle wave…
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 consider a variational problem for the two-dimensional (2D) Heisenberg and XY models, using a trial state which is constructed as a 2D product of local weights. Variational energy is calculated by use of the the corner transfer matrix…
Hubertus J. J. van Dam [Phys. Rev. A 93, 052512, 2016] claims that the one-particle reduced density matrix (1RDM) of an interacting system can be represented by means of a single-determinant wavefunction of fictitious non-interacting…
By performing high-throughput first-principles calculations combined with a semiempirical van der Waals dispersion correction, we have screened 74 direct- and 185 indirect-gap two dimensional (2D) nonmagnetic semiconductors from near 1000…
We study the problem of identifying the parameters of a linear system from its response to multiple unknown waveforms. We assume that the system response is a scaled superposition of time-delayed and frequency-shifted versions of the…
This work deals with the problem of strongly correlated electrons in two-dimensions (2D). We give a reduced density matrix (RDM) based tool through which the ground-state energy is given as a functional of the natural orbitals and their…
We study modeling and identification of processes with a spectral density matrix of low rank. Equivalently, we consider processes having an innovation of reduced dimension for which Prediction Error Methods (PEM) algorithms are not directly…
A state-of-the-art deep domain decomposition method (D3M) based on the variational principle is proposed for partial differential equations (PDEs). The solution of PDEs can be formulated as the solution of a constrained optimization…
This paper presents an efficient optimization technique for gridless {2-D} line spectrum estimation, named decoupled atomic norm minimization (D-ANM). The framework of atomic norm minimization (ANM) is considered, which has been…
Two-dimensional (2D) materials have attracted extensive attention due to their unique characteristics and application potentials. Raman spectroscopy, as a rapid and non-destructive probe, exhibits distinct features and holds notable…
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…
We consider the problem of sufficient dimensionality reduction (SDR), where the high-dimensional observation is transformed to a low-dimensional sub-space in which the information of the observations regarding the label variable is…