Related papers: Pushing Configuration-Interaction to the Limit: To…
We introduce a black-box auxiliary field quantum Monte Carlo (AFQMC) approach to perform highly accurate electronic structure calculations using configuration interaction singles and doubles (CISD) trial states. This method consistently…
General Matrix Multiplication (GEMM) is the cornerstone of HPC workloads and Deep Learning. State-of-the-art vendor libraries tune tensor layouts, parallelization schemes, and cache blocking to minimize data movement across the memory…
We explore the use in quantum Monte Carlo (QMC) of trial wave functions consisting of a Jastrow factor multiplied by a truncated configuration-interaction (CI) expansion in Slater determinants obtained from a CI perturbatively selected…
While parallel microchannel based cooling systems have been around for quite a period of time, employing the same and incorporating them for near active cooling of microelectronic devices is yet to be implemented and the implications of the…
We obtain the phase diagram of spin-imbalanced interacting Fermi gases from measurements of density profiles of $^6$Li atoms in a harmonic trap. These results agree with, and extend, previous experimental measurements. Measurements of the…
A general purpose, self-adapting, Monte Carlo (MC) event generator (simulator) is described. The high efficiency of the MC, that is small maximum weight or variance of the MC weight is achieved by means of dividing the integration domain…
Quantum-selected configuration interaction (QSCI) is a novel quantum-classical hybrid algorithm for quantum chemistry calculations. This method identifies electron configurations having large weights for the target state using quantum…
The Direct Simulation Monte Carlo (DSMC) method is widely employed for simulating rarefied nonequilibrium gas flows. With advances in aerospace engineering and micro/nano-scale technologies, gas flows exhibit the coexistence of rarefied and…
We present our implementation autoCAS for fully automated multi-configurational calculations, which we also make available free of charge on our webpages. The graphical user interface of autoCAS connects a general electronic structure…
We present a numerical implementation of the gauge-invariant time-dependent configuration interaction singles (TDCIS) method [Appl. Sci. 8, 433 (2018)] for three-dimensional atoms. In our implementation, orbital-like quantity called channel…
Transition metal complexes present significant challenges for electronic structure theory due to strong electron correlation arising from partially filled $d$-orbitals. We compare our recently developed Tensor Product Selected Configuration…
As computing energy demand continues to grow and electrical grid infrastructure struggles to keep pace, an increasing number of data centers are being planned with colocated microgrids that integrate on-site renewable generation and energy…
By leveraging the waveform superposition property of the multiple access channel, over-the-air computation (AirComp) enables the execution of digital computations through analog means in the wireless domain, leading to faster processing and…
Using a real-space high order finite-difference approach, we investigate the electronic structure of large spherical silicon nanoclusters. Within Kohn-Sham density functional theory and using pseudopotentials, we report the self-consistent…
A new type of Time Projection Chamber (TPC) has been proposed for the upgrade of the ALICE (A Large Ion Collider Experiment at CERN) so as to cater to the high luminosity environment expected at the Large Hadron Collider (LHC) facility in…
We present an efficient open-source implementation of the multiparticle collision dynamics (MPCD) algorithm that scales to run on hundreds of graphics processing units (GPUs). We especially focus on optimizations for modern GPU…
Neutron matter, through its connection to neutron stars as well as systems like cold atom gases, is one of the most interesting yet computationally accessible systems in nuclear physics. The Configuration-Interaction Monte Carlo (CIMC)…
We consider the transmission of a common message from a transmitter to three receivers over a broadcast channel, referred to as a multicast channel in this case. All the receivers are allowed to cooperate with each other over full-duplex…
In this paper, we develop an iterative scheme to construct multiscale basis functions within the framework of the Constraint Energy Minimizing Generalized Multiscale Finite Element Method (CEM-GMsFEM) for the mixed formulation. The…
The development of multireference coupled cluster (MRCC) techniques has remained an open area of study in electronic structure theory for decades due to the inherent complexity of expressing a multi-configurational wavefunction in the…