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An indispensable ingredient for pair density wave (PDW) superconductivity is the presence of an attractive pairing interaction at finite momentum. Here, we show how this condition can be met with straightforward electron-density…
The rotational instability of the electric polarization P during phase transformations between ferroelectric phases is of great practical interest, since it may be accompanied by extremely large values of the piezoelectric coefficient, and…
In this paper we present a determinant quantum monte carlo study of the two dimensional Hubbard model with random site disorder. We show that, as in the case of bond disorder, the system undergoes a transition from an Anderson insulating…
Variational methods are used to calculate structural and thermodynamical properties of a titrating polyelectrolyte in a discrete representation. The Coulomb interactions are emulated by harmonic repulsive forces, the force constants being…
Density functional theory has been applied to investigate the electronic structure and lattice stability of molybdenene monolayer in both its hexagonal and triclinic phases, within ultrasoft pseudopotential approach. In agreement with…
The role of inhomegeneity in determining the properties of correlated electron systems is poorly understood because of the dearth of structural probes of disorder at the nanoscale. Advances in both neutron and x-ray scattering…
In order to shed light whether the `even-odd conjecture' (even numbers of legs will superconduct accompanied by a spin gap while odd ones do not) for correlated electrons in ladder systems, the pairing correlation is studied for the Hubbard…
We present a quantum Monte Carlo study of the quantum correlations in the parametric luminescence from semiconductor microcavities in the strong exciton-photon coupling regime. As already demonstrated in recent experiments, a ring-shaped…
We identify an intriguing feature of the electron-vibrational dynamics of molecular systems via a computational examination of \emph{trans}-polyacetylene oligomers. Here, via the vibronic interactions, the decay of an electron in the…
We have performed a comprehensive computational study of the vibrational properties and electron-phonon couplings in the three known polymorphs of pentacene. Vibrational patterns and electron-phonon interactions were calculated at several…
We use both a perturbative Green's function analysis and standard perturbative quantum mechanics to calculate the decrease in energy and the effective mass for an electron interacting with acoustic phonons. The interaction is between the…
We elucidate the origin of large differences (two-fold or more) in the fixed-node errors between the first- vs second-row systems for single-configuration trial wave functions in quantum Monte Carlo calculations. This significant difference…
Twistronic assembly of 2D materials employs the twist angle between adjacent layers as a tuning parameter for designing the electronic and optical properties of van der Waals heterostructures. Here, we study how interlayer hybridization,…
Almost all the polymer crystals have several polymorphic modifications. Their structure and existence conditions, as well as transitions between them are not understood even in the case of the 'model' polymer polyethylene (PE). For analysis…
A survey of atomic binding energies used by general purpose Monte Carlo systems is reported. Various compilations of these parameters have been evaluated; their accuracy is estimated with respect to experimental data. Their effects on…
We present a method to generate realistic, three-dimensional networks of crosslinked semiflexible polymers. The free energy of these networks is obtained from the force-extension characteristics of the individual polymers and their…
Including the effect of lattice anharmonicity on electron-phonon interactions has recently garnered attention due to its role as a necessary and significant component in explaining various phenomena, including superconductivity, optical…
The electronic structures of element cerium under high pressure remain unclear all the time. We tried to calculate the electronic structures of $\alpha'$, $\alpha"$, and $\epsilon$-Ce which only exist in the presence of pressure, by using…
In this work we develop tools that enable the study of non-adiabatic effects with variational and diffusion Monte Carlo methods. We introduce a highly accurate wave function ansatz for electron-ion systems that can involve a combination of…
Ground state diffusion Monte Carlo is used to investigate the binding energies and carrier probability distributions of excitons, trions, and biexcitons in a variety of two-dimensional transition metal dichalcogenide materials. We compare…