Zobrazeno 1 - 10
of 338
pro vyhledávání: '"A. Agarawal"'
Autor:
Wang, Qiaohong, Agarawal, Valay, Hermes, Matthew R., Motta, Mario, Rice, Julia E., Jones, Gavin O., Gagliardi, Laura
Modeling chemical reactions with quantum chemical methods is challenging when the electronic structure varies significantly throughout the reaction, as well as when electronic excited states are involved. Multireference methods such as complete activ
Externí odkaz:
http://arxiv.org/abs/2404.14512
The localized active space self consistent field (LASSCF) method factorizes a complete active space (CAS) wave function into an antisymmetrized product of localized active space wave function fragments. Correlation between fragments is then reintrodu
Externí odkaz:
http://arxiv.org/abs/2403.15495
Autor:
Patra, Chayan, Agarawal, Valay, Halder, Dipanjali, Chakraborty, Anish, Mondal, Dibyendu, Halder, Sonaldeep, Maitra, Rahul
The coupled cluster iteration scheme for determining the cluster amplitudes involves a set of nonlinearly coupled difference equations. In the space spanned by the amplitudes, the set of equations are analysed as a multivariate time-discrete map wher
Externí odkaz:
http://arxiv.org/abs/2208.11490
Autor:
Wang, Qiaohong, Agarawal, Valay, Hermes, Matthew R., Motta, Mario, Rice, Julia E., Jones, Gavin O., Gagliardi, Laura
Publikováno v:
Journal of Chemical Physics; 7/7/2024, Vol. 161 Issue 1, p1-11, 11p
The iterative quantum phase estimation algorithm, applied to calculating the ground state energies of quantum chemical systems, is theoretically appealing in its wide scope of being able to handle both weakly and strongly correlated regimes. However,
Externí odkaz:
http://arxiv.org/abs/2110.02864
Autor:
Agarawal, Valay, Roy, Samrendra, Shrawankar, Kapil K., Ghogale, Mayank, Bharathi, S, Yadav, Anchal, Maitra, Rahul
The iteration dynamics of the coupled cluster equations exhibits a synergistic relationship among the cluster amplitudes. The iteration scheme may be viewed as a multivariate discrete-time propagation of nonlinearly coupled equations, which is dictat
Externí odkaz:
http://arxiv.org/abs/2109.05969
The coupled cluster iteration scheme is analysed as a multivariate discrete-time map using nonlinear dynamics and synergetics. The nonlinearly coupled set of equations to determine the cluster amplitudes are driven by a fraction of the entire set of
Externí odkaz:
http://arxiv.org/abs/2106.05069
Autor:
Tiffany Ho, MD, MPH, Athena Poppas, MD, Michael Atalay, MD, PhD, Saurabh Agarawal, MD, Edward Hulten, MD, MPH, Yash Patel, MD, MPH
Publikováno v:
Journal of Cardiovascular Magnetic Resonance, Vol 26, Iss , Pp 100639- (2024)
Externí odkaz:
https://doaj.org/article/d95accca3d2a416aa81f52b9675920b8
The dynamics associated with the time series of the iteration scheme of coupled cluster theory has been analysed. The phase space analysis indicates the presence of a few significant cluster amplitudes, mostly involving valence excitations, which dic
Externí odkaz:
http://arxiv.org/abs/2011.02259
Shallow Convolution Neural Network (CNN) is a time-tested tool for the information extraction from cancer pathology reports. Shallow CNN performs competitively on this task to other deep learning models including BERT, which holds the state-of-the-ar
Externí odkaz:
http://arxiv.org/abs/2008.01572