Related papers: A Transcorrelated Wave-Function Framework for Soli…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
In this work, we present the first implementation of the transcorrelated electronic Hamiltonian in an optimization procedure for matrix product states by the density matrix renormalization group (DMRG) algorithm. In the transcorrelation…
A hierarchy of wavefunction composite methods (cWFT), based on G4- type cWFT methods available for elements H through Rn, was recently reported by Semidalas and Martin [J. Chem. Theor. Comput. 2020, 16, 4238]. We extend this hierarchy by…
Quantum technologies would benefit from the development of high performance quantum defects acting as single-photon emitters or spin-photon interface. Finding such a quantum defect in silicon is especially appealing in view of its favorable…
For certain systems, the N-particle ground-state wavefunctions of the bulk happen to be exactly equal to the N-point space-time correlation functions at the edge, in the infrared limit. We show why this had to be so for a class of…
We introduce an efficient approach to implement correlated many-body trial wave functions in auxiliary-field quantum Monte Carlo (AFQMC). To control the sign/phase problem in AFQMC, a constraint is derived from an exact gauge condition but…
We investigate Monte Carlo energy and variance minimization techniques for optimizing many-body wave functions. Several variants of the basic techniques are studied, including limiting the variations in the weighting factors which arise in…
Topological phononics enabling backscattering-immune transport is expected to improve the performance of electromechanical systems for classical and quantum information technologies. Nonetheless, most of the previous demonstrations utilized…
Conventional X-ray methods use incoming plane waves and result in discrete diffraction patterns when scattered at crystals. Here we find, by a systematic method, incoming waveforms which exhibit discrete diffraction patterns when scattered…
Strongly disordered superconductors (SDSCs) are widely used in qubits, microwave resonators, photon detectors, and other superconducting quantum devices. In SDSC-based devices, coherence times are limited by low-temperature microwave…
A relativistic version of the coupled-cluster single-double (CCSD) method is developed for atoms with a single valence electron. In earlier work, a linearized version of the CCSD method (with extensions to include a dominant class of triple…
In this work we present an extension of the popular selected configuration interaction (SCI) algorithms to the Transcorrelated (TC) framework. Although we used in this work the recently introduced one-parameter correlation factor [E. Giner,…
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…
Diffraction of elastic waves is considered for a system consisting of two parallel arrays of thin (subwavelength) cylinders that are arranged periodically. The embedding media supports waves with all polarizations, one longitudinal and two…
Single-layer transition metal dichalcogenides (TMDCs) can adopt two distinct structures corresponding to different coordination of the metal atoms. TMDCs adopting the T-type structure exhibit a rich and diverse set of phenomena, including…
We present a multiscale atomistic-to-continuum method for ionic crystals with defects. Defects often play a central role in ionic and electronic solids, not only to limit reliability, but more importantly to enable the functionalities that…
We derive and study a new hyperbolic two-phase model of a porous deformable medium saturated by a viscous fluid. The governing equations of the model are derived in the framework of Symmetric Hyperbolic Thermodynamically Compatible (SHTC)…
Time-varying guiding structures introduce an additional degree of freedom, besides spatial-variation, that enables better control over the guided wave in a device. Periodically time-modulated structures which are usually considered enable…
The use of coherent x-ray beams has been greatly developing for the past decades. They are now used by a wide scientific community to study biological materials, phase transitions in crystalline materials, soft matter, magnetism, strained…
The linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight$-$binding (TB) method. In most of the implementations only the basis set and the coupling constants are…