Related papers: A practical guide to density matrix embedding theo…
The isometric embedding of surfaces in three-dimensional space is fundamental to various physical systems, from elastic sheets to programmable materials. While continuous surfaces typically admit unique solutions under suitable boundary…
An alternative to Density Functional Theory are wavefunction based electronic structure calculations for solids. In order to perform them the Exponential Wall (EW) problem has to be resolved. It is caused by an exponential increase of the…
Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…
We provide a description of interacting quantum fields in terms of density matrices for any occupation numbers in Fock space in a momentum basis. As a simple example, we focus on a real scalar field interacting with another real scalar…
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…
Electronic structure calculations based on density-functional theory (DFT) represent a significant part of today's HPC workloads and pose high demands on high-performance computing resources. To perform these quantum-mechanical DFT…
In this work, we introduce an original self-consistent scheme based on the one-body reduced density matrix ($\gamma$) formalism. A significant feature of this methodology is the utilization of an optimal unitary transformation of the…
The recently developed Deep Potential [Phys. Rev. Lett. 120, 143001, 2018] is a powerful method to represent general inter-atomic potentials using deep neural networks. The success of Deep Potential rests on the proper treatment of locality…
Impressive progress has been made in the past decade in the study of technological applications of varied types of quantum systems. With industry giants like IBM laying down their roadmap for scalable quantum devices with more than…
Immersed finite element methods provide a convenient analysis framework for problems involving geometrically complex domains, such as those found in topology optimization and microstructures for engineered materials. However, their…
The density matrix renormalization group (DMRG) method and its applications to finite temperatures and two-dimensional systems are reviewed. The basic idea of the original DMRG method, which allows precise study of the ground state…
Density matrix exponentiation (DME) is a general procedure that converts an unknown quantum state into the Hamiltonian evolution. This enables state-dependent operations and can reveal nontrivial properties of the state, among other…
Precision physics aims to use atoms and molecules to test and develop the fundamental theory of matter, possibly beyond the Standard Model. Most of the atomic and molecular phenomena are described by the QED (quantum electrodynamics) sector…
Kernel techniques are among the most popular and flexible approaches in data science allowing to represent probability measures without loss of information under mild conditions. The resulting mapping called mean embedding gives rise to a…
Dynamic texture (DT) exhibits statistical stationarity in the spatial domain and stochastic repetitiveness in the temporal dimension, indicating that different frames of DT possess a high similarity correlation that is critical prior…
The nonequilibrium dynamics in chaotic quantum systems denies a fully understanding up to now, even if thermalization in the long-time asymptotic state has been explained by the eigenstate thermalization hypothesis which assumes a universal…
Nuclear Magnetic Resonance (NMR) shielding constants of transition metals in solvated complexes are computed at the relativistic density functional theory (DFT) level. The solvent effects evaluated with subsystem-DFT approaches are compared…
Density fitting is used throughout quantum chemistry to simplify the electron-electron interaction energy (EE). A fundamental property of quantum chemistry, and DFT in particular, is that a variational principle connects the EE to a…
Multichannel Quantum Defect Theory (MQDT) is shown to be capable of producing quantitatively accurate results for low-energy atom-molecule scattering calculations. With a suitable choice of reference potential and short-range matching…
The density matrix renormalization group (DMRG) of White 1992 remains to this day an integral component of many state-of-the-art methods for efficiently simulating strongly correlated quantum systems. In quantum chemistry, QC-DMRG became a…