Related papers: A particle view of many-body electronic structure …
The concept of valence bond resonance plays a fundamental role in the theory of the chemical bond and is believed to lie at the heart of many-body quantum physical phenomena. Here we show direct experimental evidence of a time-resolved…
Diffusion Monte Carlo (DMC) based on fixed-node approximation has enjoyed significant developments in the past decades and become one of the go-to methods when accurate ground state energy of molecules and materials is needed. The remaining…
The "chemical bond" is a central concept in molecular sciences, but there is no consensus as to what a bond actually is. Therefore, a variety of bonding models have been developed, each defining the structure of molecules in a different…
In the framework of four-band envelope-function formalism, developed earlier for spherical semiconductor nanocrystals, we study the electronic structure and optical properties of quantum-confined lead-salt (PbSe and PbS) nanowires (NWs)…
We introduce a quantum spin-1/2 model with many-body correlated Heisenberg-type interactions on the 2D square lattice, designed to host a plaquette valence-bond solid (PVBS) ground state breaking $\mathbb{Z}_4$ symmetry. We carry out a…
Efficient ways to prepare fermionic ground states on quantum computers are in high demand and different techniques have been developed over the last years. Despite having a vast set of methods, it is still unclear which method performs well…
Establishing a predictive ab initio method for solid systems is one of the fundamental goals in condensed matter physics and computational materials science. The central challenge is how to encode a highly-complex quantum-many-body wave…
A Valence bond solid (VBS) is a nonmagnetic, long-range ordered state of a quantum spin system where local spin singlets are formed in some regular pattern. We here study the competition between VBS order and a fully polarized ferromagnetic…
Despite rapid advances in molecular and materials machine learning, most models still lack physical transferability: they fit correlations across whole molecules or crystals rather than learning the quantum interactions between atomic…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
A method to visualize many-body correlations using the information of the full wave function is presented. The set of nucleon coordinates which maximizes the square of the wave function, that is, the most probable spatial configuration of…
The VB-QMC method is presented in this chapter. It consists of using in quantum Monte Carlo (QMC) approaches with a wave function expressed as a usually short expansion of classical Valence-Bond (VB) structures supplemented by a Jastrow…
Low-dimensional metal-semiconductor vertical heterostructures (VH) are promising candidates in the search of electronic devices at the extreme limits of miniaturization. Within this line of research, here we present a…
We present a comparative study of our valence band photoemission results on Nb2Pd1.2Se5 and Nb2Pd0.95S5 superconductors which is supported by our DFT based electronic structure calculations. We observe that the VB spectra of both the…
Physics-based inverse modeling techniques are typically restricted to particular research fields, whereas popular machine-learning-based ones are too data-dependent to guarantee the physical compatibility of the solution. In this paper,…
Development of new functional ceramics is important for several applications, including electrochemical batteries and fuel cells. Computational prescreening and selection of such materials can help discover novel materials but is…
In a recent letter we presented a framework for predicting the concentrations of many-particle local structures inside the bulk liquid as a route to assessing changes in the liquid approaching dynamical arrest. Central to this framework was…
In this paper we analyze the band-structure of two-dimensional (2D) halide perovskites by considering structures related to the simpler case of the series, (BA)$_2$PbI$_4$, in which PbI$_4$ layers are intercalated with butylammonium…
Molecular dynamics (MD) simulation, which is considered an important tool for studying physical and chemical processes at the atomic scale, requires accurate calculations of energies and forces. Although reliable energies and forces can be…
Supersymmetric valence bond solid models are extensions of the VBS model, a paradigmatic model of `solvable' gapped quantum antiferromagnets, to the case with doped fermionic holes. In this paper, we present a detailed analysis of physical…