David R. Reichman

Study of the triangular-lattice Hubbard model with constrained-path quantum Monte Carlo

Shu Fay Ung, Ankit Mahajan, David R. Reichman

We benchmark constrained-path Monte Carlo (CPMC) on the triangular-lattice Hubbard model for several fillings and $U$ values and show that symmetry-adapted trial wave functions substantially improve quantitative accuracy. Away from half-filling, simple free-electron-based trials that preserve the ground state symmetry yield energy …

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Field-theoretic simulation of Dean-Kawasaki dynamics for interacting particles

Jaehyeok Jin, Chen Liu, David R. Reichman

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Beyond Mean-Field Dynamics of the Dicke Model with Non-Markovian Dephasing

Anqi Mu, Nathan Ng, Andrew J. Millis, David R. Reichman

We present a density matrix based time dependent projection operator formalism to calculate the beyond mean-field dynamics of systems with non-Markovian local baths and one-to-all interactions. Such models encapsulate the physics of condensed phase systems immersed in optical cavities. We use this …

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Beyond Mean-Field Dynamics of the Dicke Model with Non-Markovian Dephasing

Nathan Ng, Andrew J. Millis, David R. Reichman

We present a density matrix based time dependent projection operator formalism to calculate the beyond mean-field dynamics of systems with non-Markovian local baths and one-to-all interactions. Such models encapsulate the physics of condensed phase systems immersed in optical cavities. We use this …

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Evaluating Multiconfigurational Trials for Accurate Phaseless Auxiliary-Field Quantum Monte Carlo on 3d Transition Metal Complexes

Hung Vuong, Ankit Mahajan, John L. Weber, James Shee et autres

In this study, we evaluate multi-configurational trial wave function protocols for phaseless auxiliary field quantum Monte Carlo (ph-AFQMC) on transition metal containing systems. First, we benchmark vertical ionization potentials for 22 3d transition metal complexes against published high-accuracy ph-AFQMC values in a …

Chemical Control of Symmetry and Bandgap in Tungsten Oxyhalide van der Waals Semiconductors

Jordan M. Cox, Willa Mihalyi‐Koch, Sophie Beck, Eric Seewald et autres

Tunability in solid-state materials is essential for testing theory, discovering quantum phases, and enabling functionality. Layered van der Waals (vdW) semiconductors offer a unique platform, providing new degrees of freedom at the two-dimensional (2D) limit through exfoliation and external controls. Here, we …

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Mixed quantum-classical methods for polaron spectral functions

Haimi Nguyen, Arkajit Mandal, Ankit Mahajan, David R. Reichman

In this work, using two distinct semiclassical approaches-namely, the mean-field Ehrenfest method and the mapping approach to surface hopping-we investigate the spectral function of a single charge interacting with phonons on a lattice. This quantity is relevant for the description of angle-resolved …

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Excited states in auxiliary field quantum Monte Carlo

Ankit Mahajan, Sandeep Sharma, Shiwei Zhang, David R. Reichman

We systematically investigate the calculation of excited states in quantum chemistry using auxiliary field quantum Monte Carlo (AFQMC). Symmetry allows targeting of the lowest triplet excited states in AFQMC based on restricted open-shell determinants, effectively as a ground-state calculation. For open-shell singlet …

Analysis of real-space transport channels for electrons and holes in halide perovskites

Frederik Vonhoff, Maximilian J. Schilcher, David R. Reichman, David A. Egger

Predicting and explaining charge carrier transport in halide perovskites is a formidable challenge because of the unusual vibrational and electron-phonon coupling properties of these materials. This study explores charge carrier transport in two prototypical halide perovskite materials, methylammonium lead tribromide ( MAPbBr …

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Analysis of Real-Space Transport Channels for Electrons and Holes in Halide Perovskites

Frederik Vonhoff, Maximilian J. Schilcher, David R. Reichman, David A. Egger

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Too Fast for Spin Flipping: Absence of Chirality-Induced Spin Selectivity in Coherent Electron Transport through Single-Molecule Junctions

Liang Li, Wanzhuo Shi, Ankit Mahajan, Junxiang Zhang et autres

Abstract Chirality-induced spin selectivity (CISS), which refers to the ability of chiral molecules to preferentially select spins during electron transfer, has attracted great attention during the past two decades. However, the theoretical and experimental understanding of the CISS effect remains preliminary. In …

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Ultrafast Imaging of Polariton Propagation and Nonlinear Optics in Semiconductor Microcavities

Dong Xu, Hong Ye, Ashis Kumar Mandal, Chiara Trovatello et autres

When excitonic systems such as van der Waals semiconductors are embedded in photonic cavities, excitons and photons can hybridize to form part-light part-matter eigenstates known as exciton polaritons. Polaritons are in the vanguard of current interest as observations indicate their propensity for …