Related papers: Variational Monte Carlo and Configurational Intera…
Variational algorithms for strongly correlated chemical and materials systems are one of the most promising applications of near-term quantum computers. We present an extension to the variational quantum eigensolver that approximates the…
We report dynamic Monte Carlo simulation on conformational transition of H-shaped branched polymers by varying main chain (backbone) and side chain (branch) length. H-shaped polymers in comparison with equivalent linear polymers exhibit a…
The bond dissociation energies of a set of 44 3d transition metal-containing diatomics are computed with phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) utilizing a correlated sampling technique. We investigate molecules with H, N,…
High order ring-exchange interactions are crucial for the study of quantum fluctuations on highly frustrated systems. We present the first exact quantum Monte Carlo study of a model of hard-core bosons with sixth order ring-exchange…
We study the interaction between two B = 1 states in the Chiral Dilaton Model where baryons are described as non-topological solitons arising from the interaction of chiral mesons and quarks. By using the hedgehog solution for the B = 1…
We study a variational wave function for the ground state of the two-dimensional S=1/2 Heisenberg antiferromagnet in the valence bond basis. The expansion coefficients are products of amplitudes h(x,y) for valence bonds connecting spins…
The entanglement entropy probing novel phases and phase transitions numerically via quantum Monte Carlo has made great achievements in large-scale interacting spin/boson systems. In contrast, the numerical exploration in interacting fermion…
For the first time, we implement the deep-neural-network-based variational Monte Carlo approach for the multiquark bound states, whose complexity surpasses that of electron or nucleon systems due to strong SU(3) color interactions. We…
Buckminsterfullerene, C$_{60}$, has not only a beautiful truncated icosahedral (soccerball) shape, but simple H\"uckel calculations predict a three-fold degenerate lowest unoccupied molecular orbital (LUMO) which can accomodate up to six…
We investigate the extended Heisenberg model on the Kagome lattice by using Gutzwiller projected fermionic states and the variational Monte Carlo technique. In particular, when both second- and third-neighbor super-exchanges are considered,…
We present a variational MonteCarlo (VMC) and lattice regularized diffusion MonteCarlo (LRDMC) study of the binding energy and dispersion curve of the water dimer. As a variation ansatz we use the JAGP wave function, an implementation of…
We study swelling and structural properties of ionic microgel suspensions within a comprehensive coarse-grained model that combines the polymeric and colloidal natures of microgels as permeable, compressible, charged spheres governed by…
A technique is presented which maps the parameters of a bead spring model, using the Flory Huggins theory, to a specific experimental system. By keeping only necessary details, for the description of these systems, the mapping procedure…
The rotational dynamics of CO single molecules solvated in small He clusters (CO@He_N) has been studied using Reptation Quantum Monte Carlo for cluster sizes up to N=30. Our results are in good agreement with the roto-vibrational features…
The ordering of the three-dimensional isotropic {\it XY} spin glass with the nearest-neighbor random Gaussian coupling is studied by extensive Monte Carlo simulations. To investigate the ordering of the spin and the chirality, we compute…
We derive a model for the highest occupied molecular orbital band of a C60 crystal which includes on-site electron-electron interactions. The form of the interactions are based on the icosahedral symmetry of the C60 molecule together with a…
We propose a computational scheme for the Hubbard model in the C60 cluster in which the interaction with the Fermi sea of charges added to the neutral molecule is switched on sequentially. This is applied to the calculation of the balance…
The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to estimate the quality of single- and multi-reference approaches…
We present a technique that enables the evaluation of perturbative expansions based on one-loop-renormalized vertices up to large expansion orders. Specifically, we show how to compute large-order corrections to the random phase…
Phthalocyanines in combination with C$_{60}$ are benchmark materials for organic solar cells. Here we have studied the morphology and electronic properties of co-deposited mixtures (blends) of these materials forming a bulk heterojunction…