Related papers: A Transcorrelated Wave-Function Framework for Soli…
We have developed and benchmarked a new extended basis set for explicitly correlated calculations, namely cc-pV5Z-F12. It is offered in two variants, cc-pV5Z-F12 and cc- pV5Z-F12(rev2), the latter of which has additional basis functions on…
Thermal boundary conductance (TBC) at dissimilar interfaces imposes a fundamental limit on electronic device performance, yet predicting and understanding heat transport across realistic, disordered boundaries remains elusive. Here, we…
The computation of the nuclear quantum dynamics of molecules is challenging, requiring both accuracy and efficiency to be applicable to systems of interest. Recently, theories have been developed for employing time-dependent basis functions…
Wave functions based on electron-pair states provide inexpensive and reliable models to describe quantum many-body problems containing strongly-correlated electrons, given that broken-pair states have been appropriately accounted for by,…
Simulating entangled atoms is a prerequisite to modeling quantum materials and remains an outstanding challenge for theory. I introduce a correlated wavefunction approach capable of simulating large entangled systems, and demonstrate its…
We propose a new, alternative method for ab-initio calculations of the electronic structure of solids, which has been specifically adapted to treat many-body effects in a more rigorous way than many existing ab-initio methods. We start from…
A first-principles computational method with self-consistent on-site and inter-site Hubbard functionals is able to treat local and non-local Coulomb interactions on an equal footing. To apply the method to understand solids with strong…
A many-body wave function can be factorized in Fock space into a marginal amplitude describing a set of strongly correlated orbitals and a conditional amplitude for the remaining weakly correlated part. The marginal amplitude is the…
We propose to increase the superconducting transition temperature Tc of strongly correlated materials by designing heterostructures which exhibit a high pairing energy as a result of magnetic fluctuations. More precisely, applying an…
The partial or complete confinement of waves in an open system is omnipresent in nature and in wave-based materials and technology. Here, we theoretically analyze and experimentally observe the formation of a trapped mode with perfect mode…
We develop an analytical many-body wave function to accurately describe the crossover of a one-dimensional bosonic system from weak to strong interactions in a harmonic trap. The explicit wave function, which is based on the exact two-body…
We introduce a general framework to construct many-body lattice wavefunctions starting from the conformal blocks (CBs) of rational conformal field theories (RCFTs). We discuss the different ways of encoding the physical degrees of freedom…
Transcorrelated methods provide an efficient way of partially transferring the description of electronic correlations from the ground state wavefunction directly into the underlying Hamiltonian. In particular, Dobrautz et al. [Phys. Rev. B,…
The scattering theory of the integrable statistical models can be generalized to the case of systems with extended lines of defect. This is done by adding the reflection and transmission amplitudes for the interactions with the line of…
The hallmark of two-dimensional chiral topological phases is the existence of anomalous gapless modes at the spatial boundary. Yet, the manifestation of this edge anomaly within the bulk ground-state wavefunction itself remains only…
We investigate the use of the sinc collocation and harmonic oscillator bases for solving a two-particle system bound by a Gaussian potential described by the radial Schr\"odinger equation. We analyze the properties of the bound state wave…
Theoretical studies of photochemical processes require a description of the energy surfaces of excited electronic states, especially near degeneracies, where transitions between states are most likely. Systems relevant to photochemical…
It is well-known experimentally that the positively-charged muon and the muonium atom may bind to molecules and solids, and through muon$'$s magnetic interaction with unpaired electrons, valuable information on the local environment…
The self-healing diffusion Monte Carlo algorithm (SHDMC) [Reboredo, Hood and Kent, Phys. Rev. B {\bf 79}, 195117 (2009); Reboredo, {\it ibid.} {\bf 80}, 125110 (2009)] is extended to study the ground and excited states of magnetic and…
Elastic wave manipulation is important in a wide variety of scales in applications including information processing in tiny elastic devices and noise control in big solid structures. The recent emergence of topological materials opens a new…