Related papers: Ab initio electron-lattice downfolding: potential …
Due to advances in computer hardware and new algorithms, it is now possible to perform highly accurate many-body simulations of realistic materials with all their intrinsic complications. The success of these simulations leaves us with a…
The accurate first-principles description of strongly-correlated materials is an important and challenging problem in condensed matter physics. Ab initio downfolding has emerged as a way of deriving compressed many-body Hamiltonians that…
The practical application of quantum technologies to chemical problems faces significant challenges, particularly in the treatment of realistic basis sets and the accurate inclusion of electron correlation effects. A direct approach to…
A crucial aspect in the simulation of electrochemical interfaces consists in treating the distribution of electronic charge of electrode materials that are put in contact with an electrolyte solution. Recently, it has been shown how a…
Surfaces are at the frontier of every known solid. They provide versatile supports for functional nanostructures and mediate essential physicochemical processes. Being intimately related with 2D materials, interfaces and atomically thin…
Applications of quantum simulation algorithms to obtain electronic energies of molecules on noisy intermediate-scale quantum (NISQ) devices require careful consideration of resources describing the complex electron correlation effects. In…
Performing full-resolution atomistic simulations of nucleic acid folding has remained a challenge for biomolecular modeling. Understanding how nucleic acids fold and how they transition between different folded structures as they unfold and…
Density matrix downfolding (DMD) is a technique for regressing low-energy effective Hamiltonians from quantum many-body Hamiltonians. One limiting factor in the accuracy of classical implementations of DMD is the presence of…
Understanding and controlling the charge density wave (CDW) phase diagram of transition metal dichalcogenides is a long-studied problem in condensed matter physics. However, due to complex involvement of electron and lattice degrees of…
Charge density waves (CDWs) underpin the electronic properties of many complex materials. Near-equilibrium CDW order is linearly coupled to a periodic, atomic-structural distortion, and the dynamics is understood in terms of amplitude and…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
We discuss the interplay between electronic correlations and an underlying superlattice structure in determining the period of charge density waves (CDW's), by considering a one-dimensional Hubbard model with a repeated (non-random) pattern…
The phase ordering kinetics of emergent orders in correlated electron systems is a fundamental topic in non-equilibrium physics, yet it remains largely unexplored. The intricate interplay between quasiparticles and emergent order-parameter…
Coupled-cluster theory with single and double excitations (CCSD) is a promising ab initio method for the electronic structure of three-dimensional metals, for which second-order perturbation theory (MP2) diverges in the thermodynamic limit.…
Solving the many-electron problem, even approximately, is one of the most challenging and simultaneously most important problems in contemporary condensed matter physics with various connections to other fields. The standard approach is to…
Twisted moire superlattices in van-der-Waals heterostructures provide a powerful platform for engineering correlated states through moire-band reconstruction. However, whether globally coherent electronic orders can be continuously…
Atomic rearrangements within crystals lie at the foundation of electron-phonon-coupled phenomena such as metal-insulator transition and superconductivity. Advanced laser-pump-probe studies have recently focused on various…
The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…
Ab initio downfolding describes the electronic structure of materials within a low-energy subspace, often around the Fermi level. Typically starting from mean-field calculations, this framework allows for the calculation of one- and…