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The authors present a technique using variational Monte Carlo to solve for excited states of electronic systems. The technique is based on enforcing orthogonality to lower energy states, which results in a simple variational principle for…
Two-dimensional (2D) post-transition metal chalcogenides (PTMC) have attracted attention due to their suitable band gaps and lower exciton binding energies, making them more appropriate for electronic, optical and water-splitting devices…
A novel algorithm of Diagrammatic Quantum Monte Carlo in momentum representation is reported in details. New models can be studied with this algorithm. For Bose systems with attractive interaction, the algorithm is free of the well-known…
We analyze the vibrational properties of diamondoid compounds via Raman spectroscopy. The compounds are interconnected with carbon-carbon single bonds that exhibit exceptionally large bond lengths up to 1.71 A. Attractive dispersion…
Using the multipolar expansion of electrostatic and magnetostatic potential energies, we characterize the long-range interactions between two weakly-bound diatomic molecules, taking as an example the paramagnetic Er$_2$ Feshbach molecules…
We compare and contrast the wide Fehbach resonances and the corresponding weakly bound states in the lowest scattering channels of ultracold $^6$Li and $^7$Li. We use high-precision measurements of binding energies and scattering properties…
We present an analysis of the polymorphic energy ordering and properties of the rock salt and zincblende structures of manganese oxide using fixed node diffusion Monte Carlo (DMC). Manganese oxide is a correlated, antiferromagnetic material…
The ground state of the bipartite $t$-$J$ model must satisfy a specific sign structure, based on which the single-hole and two-hole ground state $Ans\ddot{a}tze$ on honeycomb lattice are constructed and studied by a variational Monte Carlo…
By using a full many-body approach, we calculate the excitation energy, the effective mass and the density profile of soliton states in a three dimensional Bose gas of hard spheres at zero temperature. The many-body wave function used to…
We study the resonances of $2\times 2$ systems of one dimensional Schr\"odinger operators which are related to the mathematical theory of molecular predissociation. We determine the precise positions of the resonances with real parts below…
Quantum Monte Carlo methods are used to calculate various ground state properties of charged bosons in two dimensions, throughout the whole density range where the fluid phase is stable. Wigner crystallization is predicted at $r_s\simeq…
We present a new method for realizing the adiabatic connection approach in density functional theory, which is based on combining accurate variational quantum Monte Carlo calculations with a constrained optimization of the ground state…
The electronic properties of the oxygen molecule, in its singlet and triplet states, and of many small oxygen-containing radicals and anions have important roles in different fields of Chemistry, Biology and Atmospheric Science.…
We have used the variational and diffusion quantum Monte Carlo methods to calculate the energy, pair correlation function, static structure factor, and momentum density of the ground state of the two-dimensional homogeneous electron gas. We…
High level ab initio calculations ranging from coupled cluster methods including explicitly correlated approaches to standard second order M{\o}ller-Plesset theory using spin scaling (SOS-MP2) have been performed on sandwich and slipped…
In the present work we develop a Monte Carlo algorithm of the carbon chains ordered into 2D hexagonal array. The chemical bond of the chained carbon is computed from 1K to 1300K. Our model confirms that the beta phase is more energetic…
We present optimized implementations of the weak-coupling continuous-time Monte Carlo method defined for nonequilibrium problems on the Keldysh contour. We describe and compare two methods of preparing the system before beginning the…
A statistical method is derived for the calculation of thermodynamic properties of many-body systems at low temperatures. This method is based on the self-healing diffusion Monte Carlo method for complex functions [F. A. Reboredo J. Chem.…
The impact of van der Waals interaction on the electronic structure between a pentacene monolayer and a graphite surface was investigated. Upon cooling the monolayer, newly formed dispersive bands, showing the constant final state nature…
Quantum-mechanical methods are widely used for understanding molecular interactions throughout biology, chemistry, and materials science. Quantum diffusion Monte Carlo (DMC) and coupled cluster with single, double, and perturbative triple…